N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide

C27H29N9O3S2 — CID 171461061

IUPACN-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide
SMILESCC(C)c1nnc(-n2c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3c3c(N4CCN(C(=O)C5CC5)CC4)ncnc32)s1
InChIInChI=1S/C27H29N9O3S2/c1-16(2)24-31-32-26(40-24)36-20-13-18(41(38,39)33-27(14-28)7-8-27)5-6-19(20)21-22(29-15-30-23(21)36)34-9-11-35(12-10-34)25(37)17-3-4-17/h5-6,13,15-17,33H,3-4,7-12H2,1-2H3
InChIKeyJBVLFECRCGVTLP-UHFFFAOYSA-N
MW591.72 g/mol
LogP2.94
Rot. Bonds7

About N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171461061) has the molecular formula C27H29N9O3S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide
PubChem CID171461061
Molecular FormulaC27H29N9O3S2
Molecular Weight591.72 g/mol
Exact Mass591.18
IUPAC NameN-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide
SMILESCC(C)c1nnc(-n2c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3c3c(N4CCN(C(=O)C5CC5)CC4)ncnc32)s1
InChIInChI=1S/C27H29N9O3S2/c1-16(2)24-31-32-26(40-24)36-20-13-18(41(38,39)33-27(14-28)7-8-27)5-6-19(20)21-22(29-15-30-23(21)36)34-9-11-35(12-10-34)25(37)17-3-4-17/h5-6,13,15-17,33H,3-4,7-12H2,1-2H3
InChIKeyJBVLFECRCGVTLP-UHFFFAOYSA-N
XLogP2.94
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460687
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460869
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460740
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460872
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(2-methylpiperazin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460791
4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171460929
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460766
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460820
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460882
(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide
CID 171460894
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide (CID 171461061) is N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide is CC(C)c1nnc(-n2c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3c3c(N4CCN(C(=O)C5CC5)CC4)ncnc32)s1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is JBVLFECRCGVTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3S2/c1-16(2)24-31-32-26(40-24)36-20-13-18(41(38,39)33-27(14-28)7-8-27)5-6-19(20)21-22(29-15-30-23(21)36)34-9-11-35(12-10-34)25(37)17-3-4-17/h5-6,13,15-17,33H,3-4,7-12H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide?
N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 591.72 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171461061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).