[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane

C21H26ClN7OS — CID 155061649

IUPAC[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1
InChIInChI=1S/C21H26ClN7OS/c1-13-9-17-16(11-29(13)18-10-19(22)27-21-15(18)3-6-24-21)20(26-12-25-17)14-4-7-28(8-5-14)31(2,23)30/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3,(H,24,27)/t13-,31?/m1/s1
InChIKeyNCZHNZFSDPHQMV-BWFPZVSSSA-N
MW460.01 g/mol
LogP3.73
Rot. Bonds3

About [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane

[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 155061649) has the molecular formula C21H26ClN7OS and a molecular weight of 460.01 g/mol. Its IUPAC name is [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID155061649
Molecular FormulaC21H26ClN7OS
Molecular Weight460.01 g/mol
Exact Mass459.16
IUPAC Name[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1
InChIInChI=1S/C21H26ClN7OS/c1-13-9-17-16(11-29(13)18-10-19(22)27-21-15(18)3-6-24-21)20(26-12-25-17)14-4-7-28(8-5-14)31(2,23)30/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3,(H,24,27)/t13-,31?/m1/s1
InChIKeyNCZHNZFSDPHQMV-BWFPZVSSSA-N
XLogP3.73
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.01
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane (CID 155061649) is [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)N1CCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1.
What is the InChIKey of [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is NCZHNZFSDPHQMV-BWFPZVSSSA-N. The full InChI is InChI=1S/C21H26ClN7OS/c1-13-9-17-16(11-29(13)18-10-19(22)27-21-15(18)3-6-24-21)20(26-12-25-17)14-4-7-28(8-5-14)31(2,23)30/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3,(H,24,27)/t13-,31?/m1/s1.
What are the key properties of [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
[4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 460.01 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 155061649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).