6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide

C38H45N11O8S2 — CID 177232871

IUPAC6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide
SMILESCC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cn3)nc2N(C2CCC(C[C@]3(C)Oc4cnc(Nc5ccc(NS(C)(=O)=O)cc5)nc4N(C4CCCC4)C3=O)C2)C1=O
InChIInChI=1S/C38H45N11O8S2/c1-37(2)33(50)49(31-28(56-37)20-42-36(46-31)44-30-16-15-27(19-40-30)59(39,54)55)26-14-9-22(17-26)18-38(3)34(51)48(25-7-5-6-8-25)32-29(57-38)21-41-35(45-32)43-23-10-12-24(13-11-23)47-58(4,52)53/h10-13,15-16,19-22,25-26,47H,5-9,14,17-18H2,1-4H3,(H2,39,54,55)(H,41,43,45)(H,40,42,44,46)/t22?,26?,38-/m0/s1
InChIKeyDFHKOPCZSSXIFB-CTUHHGLLSA-N
MW847.98 g/mol
LogP4.36
Rot. Bonds11

About 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide

6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide (PubChem CID 177232871) has the molecular formula C38H45N11O8S2 and a molecular weight of 847.98 g/mol. Its IUPAC name is 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide
PubChem CID177232871
Molecular FormulaC38H45N11O8S2
Molecular Weight847.98 g/mol
Exact Mass847.29
IUPAC Name6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide
SMILESCC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cn3)nc2N(C2CCC(C[C@]3(C)Oc4cnc(Nc5ccc(NS(C)(=O)=O)cc5)nc4N(C4CCCC4)C3=O)C2)C1=O
InChIInChI=1S/C38H45N11O8S2/c1-37(2)33(50)49(31-28(56-37)20-42-36(46-31)44-30-16-15-27(19-40-30)59(39,54)55)26-14-9-22(17-26)18-38(3)34(51)48(25-7-5-6-8-25)32-29(57-38)21-41-35(45-32)43-23-10-12-24(13-11-23)47-58(4,52)53/h10-13,15-16,19-22,25-26,47H,5-9,14,17-18H2,1-4H3,(H2,39,54,55)(H,41,43,45)(H,40,42,44,46)/t22?,26?,38-/m0/s1
InChIKeyDFHKOPCZSSXIFB-CTUHHGLLSA-N
XLogP4.36
TPSA253.92 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.98
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232864
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232776
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297256
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902
8-cyclopentyl-6,6-dimethyl-2-(4-piperidin-1-yl-2-propan-2-yloxyanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 174297289
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide (CID 177232871) is 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide is CC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cn3)nc2N(C2CCC(C[C@]3(C)Oc4cnc(Nc5ccc(NS(C)(=O)=O)cc5)nc4N(C4CCCC4)C3=O)C2)C1=O.
What is the InChIKey of 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide?
The InChIKey is DFHKOPCZSSXIFB-CTUHHGLLSA-N. The full InChI is InChI=1S/C38H45N11O8S2/c1-37(2)33(50)49(31-28(56-37)20-42-36(46-31)44-30-16-15-27(19-40-30)59(39,54)55)26-14-9-22(17-26)18-38(3)34(51)48(25-7-5-6-8-25)32-29(57-38)21-41-35(45-32)43-23-10-12-24(13-11-23)47-58(4,52)53/h10-13,15-16,19-22,25-26,47H,5-9,14,17-18H2,1-4H3,(H2,39,54,55)(H,41,43,45)(H,40,42,44,46)/t22?,26?,38-/m0/s1.
What are the key properties of 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide?
6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide has a molecular weight of 847.98 g/mol, XLogP of 4.36, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 177232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).