CID 163556476

C28H32ClF2N8OS+ — CID 163556476

IUPAC—
SMILESCC1CN(c2ncc(Nc3ncc4ccn(-c5cc(F)c(CN6CC[SH+](=O)CC6)c(F)c5)c4n3)cc2Cl)CC(C)N1
InChIInChI=1S/C28H31ClF2N8OS/c1-17-14-38(15-18(2)34-17)27-23(29)9-20(13-32-27)35-28-33-12-19-3-4-39(26(19)36-28)21-10-24(30)22(25(31)11-21)16-37-5-7-41(40)8-6-37/h3-4,9-13,17-18,34H,5-8,14-16H2,1-2H3,(H,33,35,36)/p+1
InChIKeyFNMNBUILTUJYKX-UHFFFAOYSA-O
MW602.14 g/mol
LogP4.19
Rot. Bonds6

About CID 163556476

CID 163556476 (PubChem CID 163556476) has the molecular formula C28H32ClF2N8OS+ and a molecular weight of 602.14 g/mol.

Molecular Properties

Compound NameCID 163556476
PubChem CID163556476
Molecular FormulaC28H32ClF2N8OS+
Molecular Weight602.14 g/mol
Exact Mass601.21
IUPAC Name—
SMILESCC1CN(c2ncc(Nc3ncc4ccn(-c5cc(F)c(CN6CC[SH+](=O)CC6)c(F)c5)c4n3)cc2Cl)CC(C)N1
InChIInChI=1S/C28H31ClF2N8OS/c1-17-14-38(15-18(2)34-17)27-23(29)9-20(13-32-27)35-28-33-12-19-3-4-39(26(19)36-28)21-10-24(30)22(25(31)11-21)16-37-5-7-41(40)8-6-37/h3-4,9-13,17-18,34H,5-8,14-16H2,1-2H3,(H,33,35,36)/p+1
InChIKeyFNMNBUILTUJYKX-UHFFFAOYSA-O
XLogP4.19
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.14
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70986023
7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
CID 67109835
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874
[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109851
6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
CID 68987223
5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
CID 142786401
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 174610880
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172
[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
CID 68990060

Frequently Asked Questions

What is the IUPAC name of CID 163556476?
The IUPAC name of CID 163556476 (CID 163556476) is not available.
What is the SMILES notation for CID 163556476?
The canonical SMILES for CID 163556476 is CC1CN(c2ncc(Nc3ncc4ccn(-c5cc(F)c(CN6CC[SH+](=O)CC6)c(F)c5)c4n3)cc2Cl)CC(C)N1.
What is the InChIKey of CID 163556476?
The InChIKey is FNMNBUILTUJYKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31ClF2N8OS/c1-17-14-38(15-18(2)34-17)27-23(29)9-20(13-32-27)35-28-33-12-19-3-4-39(26(19)36-28)21-10-24(30)22(25(31)11-21)16-37-5-7-41(40)8-6-37/h3-4,9-13,17-18,34H,5-8,14-16H2,1-2H3,(H,33,35,36)/p+1.
What are the key properties of CID 163556476?
CID 163556476 has a molecular weight of 602.14 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163556476 is sourced from PubChem (CID 163556476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).