[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane

C21H26ClN7OS — CID 139513438

IUPAC[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1CCN(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)27-20-15(18)3-6-24-20)21(26-12-25-17)28-7-4-14(5-8-28)31(2,23)30/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3,(H,24,27)/t13-,31?/m1/s1
InChIKeyXLMKYMCJSWQBKV-BWFPZVSSSA-N
MW460.01 g/mol
LogP3.60
Rot. Bonds3

About [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane

[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 139513438) has the molecular formula C21H26ClN7OS and a molecular weight of 460.01 g/mol. Its IUPAC name is [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID139513438
Molecular FormulaC21H26ClN7OS
Molecular Weight460.01 g/mol
Exact Mass459.16
IUPAC Name[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1CCN(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)27-20-15(18)3-6-24-20)21(26-12-25-17)28-7-4-14(5-8-28)31(2,23)30/h3,6,10,12-14,23H,4-5,7-9,11H2,1-2H3,(H,24,27)/t13-,31?/m1/s1
InChIKeyXLMKYMCJSWQBKV-BWFPZVSSSA-N
XLogP3.60
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.01
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

Ceralasertib
CID 54761306
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 71562847
7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 71719998
(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720615
(S)-Ceralasertib
CID 54761305
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
CID 86660217
3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine
CID 50997119
3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[(3S)-1-methylsulfonylpiperidin-3-yl]pyridin-2-amine
CID 58177336
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
CID 69811120
N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811265
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
CID 71563226

Frequently Asked Questions

What is the IUPAC name of [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane (CID 139513438) is [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1.
What is the InChIKey of [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is XLMKYMCJSWQBKV-BWFPZVSSSA-N. The full InChI is InChI=1S/C21H26ClN7OS/c1-13-9-17-16(11-29(13)18-10-19(22)27-20-15(18)3-6-24-20)21(26-12-25-17)28-7-4-14(5-8-28)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 [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane?
[1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 460.01 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(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-4-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 139513438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).