4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C119H118F7N21O3 — CID 157089364

About 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 157089364) has the molecular formula C119H118F7N21O3 and a molecular weight of 2023.38 g/mol. Its IUPAC name is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 157089364
• Molecular Formula: C119H118F7N21O3
• Molecular Weight: 2023.38 g/mol
• Exact Mass: 2021.96
• IUPAC Name: 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C#Cc1ccc(-c2cc3c(N4CCC(c5nc(CC)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(C)(C4=NC(C)=C(c5cccc(OC(F)F)c5)C4)CC3)C2)cc1.CC1=C(c2ccc(C(F)F)cc2)CC(C2(C)CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)=N1.COc1ccc(C2=Cc3c(ncnc3N3CCC(C)(C4=NC(C)=C(c5cccc(OC(F)F)c5)C4)CC3)C2)cn1
• InChI: InChI=1S/C33H30F2N4O.C31H31F2N5O2.C30H31F3N6.C25H26N6/c1-4-22-8-10-23(11-9-22)25-17-28-29(18-25)36-20-37-31(28)39-14-12-33(3,13-15-39)30-19-27(21(2)38-30)24-6-5-7-26(16-24)40-32(34)35;1-19-24(20-5-4-6-23(13-20)40-30(32)33)16-27(37-19)31(2)9-11-38(12-10-31)29-25-14-22(15-26(25)35-18-36-29)21-7-8-28(39-3)34-17-21;1-18-24(20-4-6-21(7-5-20)28(32)33)14-27(37-18)30(3)8-10-38(11-9-30)29-25-12-22(13-26(25)34-17-35-29)23-15-36-39(16-23)19(2)31;1-4-17-6-8-18(9-7-17)22-14-20-24(30-22)26-15-27-25(20)31-12-10-19(11-13-31)23-28-16(3)21(5-2)29-23/h1,5-11,16-17,20,32H,12-15,18-19H2,2-3H3;4-8,13-14,17-18,30H,9-12,15-16H2,1-3H3;4-7,12,15-17,19,28H,8-11,13-14H2,1-3H3;1,6-9,14-15,19H,5,10-13H2,2-3H3,(H,28,29)(H,26,27,30)
• InChIKey: AEMCQGBNBBMMAV-UHFFFAOYSA-N
• XLogP: 25.16
• TPSA: 256.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.38
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 157089364) is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is C#Cc1ccc(-c2cc3c(N4CCC(c5nc(CC)c(C)[nH]5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(C)(C4=NC(C)=C(c5cccc(OC(F)F)c5)C4)CC3)C2)cc1.CC1=C(c2ccc(C(F)F)cc2)CC(C2(C)CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)=N1.COc1ccc(C2=Cc3c(ncnc3N3CCC(C)(C4=NC(C)=C(c5cccc(OC(F)F)c5)C4)CC3)C2)cn1.

What is the InChIKey of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is AEMCQGBNBBMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O.C31H31F2N5O2.C30H31F3N6.C25H26N6/c1-4-22-8-10-23(11-9-22)25-17-28-29(18-25)36-20-37-31(28)39-14-12-33(3,13-15-39)30-19-27(21(2)38-30)24-6-5-7-26(16-24)40-32(34)35;1-19-24(20-5-4-6-23(13-20)40-30(32)33)16-27(37-19)31(2)9-11-38(12-10-31)29-25-14-22(15-26(25)35-18-36-29)21-7-8-28(39-3)34-17-21;1-18-24(20-4-6-21(7-5-20)28(32)33)14-27(37-18)30(3)8-10-38(11-9-30)29-25-12-22(13-26(25)34-17-35-29)23-15-36-39(16-23)19(2)31;1-4-17-6-8-18(9-7-17)22-14-20-24(30-22)26-15-27-25(20)31-12-10-19(11-13-31)23-28-16(3)21(5-2)29-23/h1,5-11,16-17,20,32H,12-15,18-19H2,2-3H3;4-8,13-14,17-18,30H,9-12,15-16H2,1-3H3;4-7,12,15-17,19,28H,8-11,13-14H2,1-3H3;1,6-9,14-15,19H,5,10-13H2,2-3H3,(H,28,29)(H,26,27,30).

What are the key properties of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 2023.38 g/mol, XLogP of 25.16, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(4-ethyl-5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 157089364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).