1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C25H22Cl2N8O2 — CID 68877072

IUPAC1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESNc1ncnc2c1c(-c1cccc(Cl)c1Cl)cn2CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H22Cl2N8O2/c26-17-4-1-3-15(21(17)27)16-11-34(24-20(16)22(28)30-13-31-24)12-19(36)33-9-6-14(7-10-33)35-18-5-2-8-29-23(18)32-25(35)37/h1-5,8,11,13-14H,6-7,9-10,12H2,(H2,28,30,31)(H,29,32,37)
InChIKeyQBAVXKLGPDEVFI-UHFFFAOYSA-N
MW537.41 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 68877072) has the molecular formula C25H22Cl2N8O2 and a molecular weight of 537.41 g/mol. Its IUPAC name is 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID68877072
Molecular FormulaC25H22Cl2N8O2
Molecular Weight537.41 g/mol
Exact Mass536.12
IUPAC Name1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESNc1ncnc2c1c(-c1cccc(Cl)c1Cl)cn2CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H22Cl2N8O2/c26-17-4-1-3-15(21(17)27)16-11-34(24-20(16)22(28)30-13-31-24)12-19(36)33-9-6-14(7-10-33)35-18-5-2-8-29-23(18)32-25(35)37/h1-5,8,11,13-14H,6-7,9-10,12H2,(H2,28,30,31)(H,29,32,37)
InChIKeyQBAVXKLGPDEVFI-UHFFFAOYSA-N
XLogP3.89
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 68877072) is 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is Nc1ncnc2c1c(-c1cccc(Cl)c1Cl)cn2CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is QBAVXKLGPDEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N8O2/c26-17-4-1-3-15(21(17)27)16-11-34(24-20(16)22(28)30-13-31-24)12-19(36)33-9-6-14(7-10-33)35-18-5-2-8-29-23(18)32-25(35)37/h1-5,8,11,13-14H,6-7,9-10,12H2,(H2,28,30,31)(H,29,32,37).
What are the key properties of 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 537.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-amino-5-(2,3-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 68877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).