N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C25H29N5O3S — CID 137484270

IUPACN-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOC1=CC2=C(C=CC1)N(c1ccnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)n1)CCC2
InChIInChI=1S/C25H29N5O3S/c1-33-21-5-2-6-23-19(16-21)4-3-15-30(23)24-13-14-26-25(29-24)28-20-9-11-22(12-10-20)34(31,32)27-17-18-7-8-18/h2,6,9-14,16,18,27H,3-5,7-8,15,17H2,1H3,(H,26,28,29)
InChIKeyVZAUFPRVRWWXDY-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.25
Rot. Bonds8

About N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 137484270) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID137484270
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOC1=CC2=C(C=CC1)N(c1ccnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)n1)CCC2
InChIInChI=1S/C25H29N5O3S/c1-33-21-5-2-6-23-19(16-21)4-3-15-30(23)24-13-14-26-25(29-24)28-20-9-11-22(12-10-20)34(31,32)27-17-18-7-8-18/h2,6,9-14,16,18,27H,3-5,7-8,15,17H2,1H3,(H,26,28,29)
InChIKeyVZAUFPRVRWWXDY-UHFFFAOYSA-N
XLogP4.25
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 90940042
4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 58432909
N-(cyclopropylmethyl)-4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10294302
2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid
CID 68973928
4-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 90438115
N-cyclopropyl-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide;N-(cyclopropylmethyl)-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzamide;bis(N-(cyclopropylmethyl)-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide);methane;bis(N-(3-methylbutyl)-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide);N-methyl-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 158621033
N-(cyclopropylmethyl)-4-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzamide
CID 58432913
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66637335
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
4-(2-oxopyrrolidin-1-yl)-N-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]benzenesulfonamide
CID 129329458

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 137484270) is N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COC1=CC2=C(C=CC1)N(c1ccnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)n1)CCC2.
What is the InChIKey of N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VZAUFPRVRWWXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-33-21-5-2-6-23-19(16-21)4-3-15-30(23)24-13-14-26-25(29-24)28-20-9-11-22(12-10-20)34(31,32)27-17-18-7-8-18/h2,6,9-14,16,18,27H,3-5,7-8,15,17H2,1H3,(H,26,28,29).
What are the key properties of N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 479.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[[4-(6-methoxy-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 137484270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).