3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C29H30ClFN6O3S — CID 177181460

IUPAC3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC)nc(N5CCCn6nc(C(=O)NC)c(Cl)c6C5)c4CS3)c12
InChIInChI=1S/C29H30ClFN6O3S/c1-4-17-20(31)7-6-15-10-16(38)11-18(24(15)17)23-12-21-19(14-41-23)27(34-29(33-21)40-3)36-8-5-9-37-22(13-36)25(30)26(35-37)28(39)32-2/h6-7,10-11,23,38H,4-5,8-9,12-14H2,1-3H3,(H,32,39)
InChIKeyDKEDEJWHOCBKRG-UHFFFAOYSA-N
MW597.12 g/mol
LogP5.20
Rot. Bonds5

About 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 177181460) has the molecular formula C29H30ClFN6O3S and a molecular weight of 597.12 g/mol. Its IUPAC name is 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID177181460
Molecular FormulaC29H30ClFN6O3S
Molecular Weight597.12 g/mol
Exact Mass596.18
IUPAC Name3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC)nc(N5CCCn6nc(C(=O)NC)c(Cl)c6C5)c4CS3)c12
InChIInChI=1S/C29H30ClFN6O3S/c1-4-17-20(31)7-6-15-10-16(38)11-18(24(15)17)23-12-21-19(14-41-23)27(34-29(33-21)40-3)36-8-5-9-37-22(13-36)25(30)26(35-37)28(39)32-2/h6-7,10-11,23,38H,4-5,8-9,12-14H2,1-3H3,(H,32,39)
InChIKeyDKEDEJWHOCBKRG-UHFFFAOYSA-N
XLogP5.20
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 177181577
5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177181576
3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazocine-2-carboxamide
CID 176889956
5-[(7S)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176853003
5-[(7S)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176852639
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176852748
5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025836
4-[4-(3-chloro-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170622284
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,8,9,12-tetrazatricyclo[8.5.0.02,8]pentadeca-1,9-dien-11-one
CID 176889978
[3-chloro-5-[2-methoxy-7-[3-(trifluoromethyl)buta-1,3-dien-2-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2,5-diazaspiro[3.4]octan-2-yl)methanone
CID 178025356
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 177181460) is 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC)nc(N5CCCn6nc(C(=O)NC)c(Cl)c6C5)c4CS3)c12.
What is the InChIKey of 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is DKEDEJWHOCBKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O3S/c1-4-17-20(31)7-6-15-10-16(38)11-18(24(15)17)23-12-21-19(14-41-23)27(34-29(33-21)40-3)36-8-5-9-37-22(13-36)25(30)26(35-37)28(39)32-2/h6-7,10-11,23,38H,4-5,8-9,12-14H2,1-3H3,(H,32,39).
What are the key properties of 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 177181460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).