2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C30H34Cl2N6O4 — CID 171498685

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498685) has the molecular formula C30H34Cl2N6O4 and a molecular weight of 613.55 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 171498685
• Molecular Formula: C30H34Cl2N6O4
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.20
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCC(NC5COC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H34Cl2N6O4/c31-22-10-21(11-23(32)12-22)27-7-20(15-37-4-1-19(2-5-37)9-29(39)40)8-28(36-27)42-26-13-33-30(34-14-26)38-6-3-24(16-38)35-25-17-41-18-25/h7-8,10-14,19,24-25,35H,1-6,9,15-18H2,(H,39,40)
• InChIKey: PSLNPRIJRZBJSY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498685) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCC(NC5COC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is PSLNPRIJRZBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O4/c31-22-10-21(11-23(32)12-22)27-7-20(15-37-4-1-19(2-5-37)9-29(39)40)8-28(36-27)42-26-13-33-30(34-14-26)38-6-3-24(16-38)35-25-17-41-18-25/h7-8,10-14,19,24-25,35H,1-6,9,15-18H2,(H,39,40).

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 613.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).