(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one

C30H39ClN6O3S — CID 69035604

IUPAC(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCNc1nc(N[C@H]2CCN(C3(CS(=O)(=O)c4ccccc4)CCC(NCC(C)C)CC3)C2=O)c2cc(Cl)ccc2n1
InChIInChI=1S/C30H39ClN6O3S/c1-20(2)18-33-22-11-14-30(15-12-22,19-41(39,40)23-7-5-4-6-8-23)37-16-13-26(28(37)38)34-27-24-17-21(31)9-10-25(24)35-29(32-3)36-27/h4-10,17,20,22,26,33H,11-16,18-19H2,1-3H3,(H2,32,34,35,36)/t22?,26-,30?/m0/s1
InChIKeyZHNKUWSKCCMTIZ-VOHYGNEJSA-N
MW599.20 g/mol
LogP4.74
Rot. Bonds10

About (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one

(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 69035604) has the molecular formula C30H39ClN6O3S and a molecular weight of 599.20 g/mol. Its IUPAC name is (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID69035604
Molecular FormulaC30H39ClN6O3S
Molecular Weight599.20 g/mol
Exact Mass598.25
IUPAC Name(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCNc1nc(N[C@H]2CCN(C3(CS(=O)(=O)c4ccccc4)CCC(NCC(C)C)CC3)C2=O)c2cc(Cl)ccc2n1
InChIInChI=1S/C30H39ClN6O3S/c1-20(2)18-33-22-11-14-30(15-12-22,19-41(39,40)23-7-5-4-6-8-23)37-16-13-26(28(37)38)34-27-24-17-21(31)9-10-25(24)35-29(32-3)36-27/h4-10,17,20,22,26,33H,11-16,18-19H2,1-3H3,(H2,32,34,35,36)/t22?,26-,30?/m0/s1
InChIKeyZHNKUWSKCCMTIZ-VOHYGNEJSA-N
XLogP4.74
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.20
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 69035604) is (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one is CNc1nc(N[C@H]2CCN(C3(CS(=O)(=O)c4ccccc4)CCC(NCC(C)C)CC3)C2=O)c2cc(Cl)ccc2n1.
What is the InChIKey of (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is ZHNKUWSKCCMTIZ-VOHYGNEJSA-N. The full InChI is InChI=1S/C30H39ClN6O3S/c1-20(2)18-33-22-11-14-30(15-12-22,19-41(39,40)23-7-5-4-6-8-23)37-16-13-26(28(37)38)34-27-24-17-21(31)9-10-25(24)35-29(32-3)36-27/h4-10,17,20,22,26,33H,11-16,18-19H2,1-3H3,(H2,32,34,35,36)/t22?,26-,30?/m0/s1.
What are the key properties of (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 599.20 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[[6-chloro-2-(methylamino)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 69035604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).