5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C27H29ClN10O2S — CID 177033658

IUPAC5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1nc(N2CCCn3nc(C(=O)N(C)C)c(Cl)c3C2)c(C#N)c(N2CC3(CC(C)c4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C27H29ClN10O2S/c1-14-8-27(18-15(9-29)22(31)41-21(14)18)12-37(13-27)24-16(10-30)23(32-26(33-24)40-4)36-6-5-7-38-17(11-36)19(28)20(34-38)25(39)35(2)3/h14H,5-8,11-13,31H2,1-4H3
InChIKeyYYVXIWHPPPCNPL-UHFFFAOYSA-N
MW593.12 g/mol
LogP3.10
Rot. Bonds4

About 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 177033658) has the molecular formula C27H29ClN10O2S and a molecular weight of 593.12 g/mol. Its IUPAC name is 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID177033658
Molecular FormulaC27H29ClN10O2S
Molecular Weight593.12 g/mol
Exact Mass592.19
IUPAC Name5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1nc(N2CCCn3nc(C(=O)N(C)C)c(Cl)c3C2)c(C#N)c(N2CC3(CC(C)c4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C27H29ClN10O2S/c1-14-8-27(18-15(9-29)22(31)41-21(14)18)12-37(13-27)24-16(10-30)23(32-26(33-24)40-4)36-6-5-7-38-17(11-36)19(28)20(34-38)25(39)35(2)3/h14H,5-8,11-13,31H2,1-4H3
InChIKeyYYVXIWHPPPCNPL-UHFFFAOYSA-N
XLogP3.10
TPSA153.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033370
5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176920898
1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601893
2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 171734064
3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170601654
5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 178162533
(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033351
tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
CID 170352679
5-[6-amino-5-cyano-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-1-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176712524
5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174154569
2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033284
5-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-fluoro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176712909

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 177033658) is 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1nc(N2CCCn3nc(C(=O)N(C)C)c(Cl)c3C2)c(C#N)c(N2CC3(CC(C)c4sc(N)c(C#N)c43)C2)n1.
What is the InChIKey of 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is YYVXIWHPPPCNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN10O2S/c1-14-8-27(18-15(9-29)22(31)41-21(14)18)12-37(13-27)24-16(10-30)23(32-26(33-24)40-4)36-6-5-7-38-17(11-36)19(28)20(34-38)25(39)35(2)3/h14H,5-8,11-13,31H2,1-4H3.
What are the key properties of 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 593.12 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 177033658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).