[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C33H40N8O3 — CID 155321577

IUPAC[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N2OCC[C@H]2c2ccccc2)c2cc[nH]c2n1
InChIInChI=1S/C33H40N8O3/c1-38-17-19-39(20-18-38)25-11-15-40(16-12-25)32(42)24-8-9-27(29(22-24)43-2)35-33-36-30-26(10-14-34-30)31(37-33)41-28(13-21-44-41)23-6-4-3-5-7-23/h3-10,14,22,25,28H,11-13,15-21H2,1-2H3,(H2,34,35,36,37)/t28-/m0/s1
InChIKeyLINRMHRVIDQGJZ-NDEPHWFRSA-N
MW596.74 g/mol
LogP4.45
Rot. Bonds7

About [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 155321577) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID155321577
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC Name[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N2OCC[C@H]2c2ccccc2)c2cc[nH]c2n1
InChIInChI=1S/C33H40N8O3/c1-38-17-19-39(20-18-38)25-11-15-40(16-12-25)32(42)24-8-9-27(29(22-24)43-2)35-33-36-30-26(10-14-34-30)31(37-33)41-28(13-21-44-41)23-6-4-3-5-7-23/h3-10,14,22,25,28H,11-13,15-21H2,1-2H3,(H2,34,35,36,37)/t28-/m0/s1
InChIKeyLINRMHRVIDQGJZ-NDEPHWFRSA-N
XLogP4.45
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone 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

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155756379
6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 155756390
2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 155756411
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 145138834
N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 166135302
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155695774
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
[4-[4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 146568010

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 155321577) is [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N2OCC[C@H]2c2ccccc2)c2cc[nH]c2n1.
What is the InChIKey of [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is LINRMHRVIDQGJZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-38-17-19-39(20-18-38)25-11-15-40(16-12-25)32(42)24-8-9-27(29(22-24)43-2)35-33-36-30-26(10-14-34-30)31(37-33)41-28(13-21-44-41)23-6-4-3-5-7-23/h3-10,14,22,25,28H,11-13,15-21H2,1-2H3,(H2,34,35,36,37)/t28-/m0/s1.
What are the key properties of [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 596.74 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 155321577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).