2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide

C30H27N9O3 — CID 167222205

About 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide

2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide (PubChem CID 167222205) has the molecular formula C30H27N9O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide
• PubChem CID: 167222205
• Molecular Formula: C30H27N9O3
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide
• SMILES: NC(=O)Cc1ccc(Nc2cc(-c3cc(-n4ccc(N)nc4=O)cc(-n4ccc(N)nc4=O)c3)nc3c2CCC3)cc1
• InChI: InChI=1S/C30H27N9O3/c31-26-8-10-38(29(41)36-26)20-13-18(14-21(15-20)39-11-9-27(32)37-30(39)42)24-16-25(22-2-1-3-23(22)35-24)34-19-6-4-17(5-7-19)12-28(33)40/h4-11,13-16H,1-3,12H2,(H2,33,40)(H,34,35)(H2,31,36,41)(H2,32,37,42)
• InChIKey: HDMOKEYKBBFYSM-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 189.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide?

The IUPAC name of 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide (CID 167222205) is 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide is NC(=O)Cc1ccc(Nc2cc(-c3cc(-n4ccc(N)nc4=O)cc(-n4ccc(N)nc4=O)c3)nc3c2CCC3)cc1.

What is the InChIKey of 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide?

The InChIKey is HDMOKEYKBBFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3/c31-26-8-10-38(29(41)36-26)20-13-18(14-21(15-20)39-11-9-27(32)37-30(39)42)24-16-25(22-2-1-3-23(22)35-24)34-19-6-4-17(5-7-19)12-28(33)40/h4-11,13-16H,1-3,12H2,(H2,33,40)(H,34,35)(H2,31,36,41)(H2,32,37,42).

What are the key properties of 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide?

2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide has a molecular weight of 561.61 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 167222205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).