CID 118630892

C29H24FN8O4S- — CID 118630892

IUPAC—
SMILESCOc1ncc(-c2nn([C@H](C)c3cc4ccc(F)cn4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1/N=[S-](=O)/OC
InChIInChI=1S/C29H24FN8O4S/c1-16(21-12-20-10-9-19(30)14-37(20)29(39)23(21)17-7-5-4-6-8-17)38-27-24(26(31)33-15-34-27)25(35-38)18-11-22(36-43(40)42-3)28(41-2)32-13-18/h4-16H,1-3H3,(H2,31,33,34)/q-1/t16-/m1/s1
InChIKeyKALGNADCEGLETD-MRXNPFEDSA-N
MW599.63 g/mol
LogP4.85
Rot. Bonds7

About CID 118630892

CID 118630892 (PubChem CID 118630892) has the molecular formula C29H24FN8O4S- and a molecular weight of 599.63 g/mol.

Molecular Properties

Compound NameCID 118630892
PubChem CID118630892
Molecular FormulaC29H24FN8O4S-
Molecular Weight599.63 g/mol
Exact Mass599.16
IUPAC Name—
SMILESCOc1ncc(-c2nn([C@H](C)c3cc4ccc(F)cn4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1/N=[S-](=O)/OC
InChIInChI=1S/C29H24FN8O4S/c1-16(21-12-20-10-9-19(30)14-37(20)29(39)23(21)17-7-5-4-6-8-17)38-27-24(26(31)33-15-34-27)25(35-38)18-11-22(36-43(40)42-3)28(41-2)32-13-18/h4-16H,1-3H3,(H2,31,33,34)/q-1/t16-/m1/s1
InChIKeyKALGNADCEGLETD-MRXNPFEDSA-N
XLogP4.85
TPSA151.88 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 136959659
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660
1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 141471396
2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 118630945
2-[(1S)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;methane
CID 164962281
N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
CID 168788170
5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
CID 146421346
7-[(1S)-1-[4-amino-3-(2-propan-2-yloxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 168788197
7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857045
2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731134
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-chloro-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146420775

Frequently Asked Questions

What is the IUPAC name of CID 118630892?
The IUPAC name of CID 118630892 (CID 118630892) is not available.
What is the SMILES notation for CID 118630892?
The canonical SMILES for CID 118630892 is COc1ncc(-c2nn([C@H](C)c3cc4ccc(F)cn4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1/N=[S-](=O)/OC.
What is the InChIKey of CID 118630892?
The InChIKey is KALGNADCEGLETD-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24FN8O4S/c1-16(21-12-20-10-9-19(30)14-37(20)29(39)23(21)17-7-5-4-6-8-17)38-27-24(26(31)33-15-34-27)25(35-38)18-11-22(36-43(40)42-3)28(41-2)32-13-18/h4-16H,1-3H3,(H2,31,33,34)/q-1/t16-/m1/s1.
What are the key properties of CID 118630892?
CID 118630892 has a molecular weight of 599.63 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118630892 is sourced from PubChem (CID 118630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).