tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one

C80H95ClN20O5 — CID 157318967

About tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one

tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 157318967) has the molecular formula C80H95ClN20O5 and a molecular weight of 1452.23 g/mol. Its IUPAC name is tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
• PubChem CID: 157318967
• Molecular Formula: C80H95ClN20O5
• Molecular Weight: 1452.23 g/mol
• Exact Mass: 1450.75
• IUPAC Name: tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
• SMILES: Cc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1
• InChI: InChI=1S/C32H40N8O3.C27H32N8O.C21H23ClN4O/c1-21-14-23(9-8-22(21)10-11-27(41)24-17-35-40(18-24)31(2,3)4)26-16-28(34-20-33-26)36-29-15-25-19-38(12-13-39(25)37-29)30(42)43-32(5,6)7;1-18-11-20(6-5-19(18)7-8-24(36)21-14-31-35(16-21)27(2,3)4)23-13-25(30-17-29-23)32-26-12-22-15-28-9-10-34(22)33-26;1-14-9-16(18-10-20(22)24-13-23-18)6-5-15(14)7-8-19(27)17-11-25-26(12-17)21(2,3)4/h8-9,14-18,20H,10-13,19H2,1-7H3,(H,33,34,36,37);5-6,11-14,16-17,28H,7-10,15H2,1-4H3,(H,29,30,32,33);5-6,9-13H,7-8H2,1-4H3
• InChIKey: BDYBLFIBXLQPIP-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 283.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.23
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one?

The IUPAC name of tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one (CID 157318967) is tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one?

The InChIKey is BDYBLFIBXLQPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3.C27H32N8O.C21H23ClN4O/c1-21-14-23(9-8-22(21)10-11-27(41)24-17-35-40(18-24)31(2,3)4)26-16-28(34-20-33-26)36-29-15-25-19-38(12-13-39(25)37-29)30(42)43-32(5,6)7;1-18-11-20(6-5-19(18)7-8-24(36)21-14-31-35(16-21)27(2,3)4)23-13-25(30-17-29-23)32-26-12-22-15-28-9-10-34(22)33-26;1-14-9-16(18-10-20(22)24-13-23-18)6-5-15(14)7-8-19(27)17-11-25-26(12-17)21(2,3)4/h8-9,14-18,20H,10-13,19H2,1-7H3,(H,33,34,36,37);5-6,11-14,16-17,28H,7-10,15H2,1-4H3,(H,29,30,32,33);5-6,9-13H,7-8H2,1-4H3.

What are the key properties of tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one?

tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 1452.23 g/mol, XLogP of 15.04, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-4-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(1-tert-butylpyrazol-4-yl)-3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 157318967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).