4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C49H48Cl2N10O6S2 — CID 157066859

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@H]3CCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C27H28ClN5O4S.C22H20ClN5O2S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19;23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31);1-9,13-15,24H,10-12H2,(H,25,26,27)/t18-;15-/m00/s1
InChIKeyABYYWCNESZAYQH-OSTUKCPISA-N
MW1008.03 g/mol
LogP9.17
Rot. Bonds10

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 157066859) has the molecular formula C49H48Cl2N10O6S2 and a molecular weight of 1008.03 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID157066859
Molecular FormulaC49H48Cl2N10O6S2
Molecular Weight1008.03 g/mol
Exact Mass1006.26
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@H]3CCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C27H28ClN5O4S.C22H20ClN5O2S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19;23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31);1-9,13-15,24H,10-12H2,(H,25,26,27)/t18-;15-/m00/s1
InChIKeyABYYWCNESZAYQH-OSTUKCPISA-N
XLogP9.17
TPSA195.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.03
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(R)-5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)-N-(piperidin-3-yl)pyrimidin-2-amine
CID 118033816
Tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
CID 59286986
tert-butyl 4-((R)-1-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylamino)-2,2,2-trifluoroethyl)phenylcarbamate
CID 121284496
tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279040
tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279041
tert-butyl 2-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279042
tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
CID 129279074
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-cyano-1-methylpyrrol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751855
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444070
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444081
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444102
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444262

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 157066859) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@H]3CCNC3)ncc2Cl)c2ccccc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ABYYWCNESZAYQH-OSTUKCPISA-N. The full InChI is InChI=1S/C27H28ClN5O4S.C22H20ClN5O2S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19;23-19-13-25-22(26-15-10-11-24-12-15)27-21(19)18-14-28(20-9-5-4-8-17(18)20)31(29,30)16-6-2-1-3-7-16/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31);1-9,13-15,24H,10-12H2,(H,25,26,27)/t18-;15-/m00/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 1008.03 g/mol, XLogP of 9.17, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-2-amine;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).