(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride

C51H53Cl3N10O6S2 — CID 159633242

About (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride

(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride (PubChem CID 159633242) has the molecular formula C51H53Cl3N10O6S2 and a molecular weight of 1072.54 g/mol. Its IUPAC name is (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
• PubChem CID: 159633242
• Molecular Formula: C51H53Cl3N10O6S2
• Molecular Weight: 1072.54 g/mol
• Exact Mass: 1070.27
• IUPAC Name: (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.Cl.N[C@@H]1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C28H30ClN5O4S.C23H22ClN5O2S.ClH/c1-28(2,3)38-27(35)32-19-14-13-18(15-19)31-26-30-16-23(29)25(33-26)22-17-34(24-12-8-7-11-21(22)24)39(36,37)20-9-5-4-6-10-20;24-20-13-26-23(27-16-11-10-15(25)12-16)28-22(20)19-14-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;/h4-12,16-19H,13-15H2,1-3H3,(H,32,35)(H,30,31,33);1-9,13-16H,10-12,25H2,(H,26,27,28);1H/t18?,19-;15-,16?;/m11./s1
• InChIKey: AGASGIHNOYDEBU-CHFINPAGSA-N
• XLogP: 10.55
• TPSA: 218.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.54
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride?

The IUPAC name of (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride (CID 159633242) is (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride.

What is the SMILES notation for (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride?

The canonical SMILES for (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.Cl.N[C@@H]1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride?

The InChIKey is AGASGIHNOYDEBU-CHFINPAGSA-N. The full InChI is InChI=1S/C28H30ClN5O4S.C23H22ClN5O2S.ClH/c1-28(2,3)38-27(35)32-19-14-13-18(15-19)31-26-30-16-23(29)25(33-26)22-17-34(24-12-8-7-11-21(22)24)39(36,37)20-9-5-4-6-10-20;24-20-13-26-23(27-16-11-10-15(25)12-16)28-22(20)19-14-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;/h4-12,16-19H,13-15H2,1-3H3,(H,32,35)(H,30,31,33);1-9,13-16H,10-12,25H2,(H,26,27,28);1H/t18?,19-;15-,16?;/m11./s1.

What are the key properties of (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride?

(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride has a molecular weight of 1072.54 g/mol, XLogP of 10.55, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride is sourced from PubChem (CID 159633242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).