5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C29H30N8O2 — CID 66659907

IUPAC5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N[C@H]3CCCN(Cc4ccccc4)C3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C29H30N8O2/c1-19-15-31-28(36-27(19)33-21-9-11-25-24(14-21)35-29(38)39-25)34-22-10-12-26(30-16-22)32-23-8-5-13-37(18-23)17-20-6-3-2-4-7-20/h2-4,6-7,9-12,14-16,23H,5,8,13,17-18H2,1H3,(H,30,32)(H,35,38)(H2,31,33,34,36)/t23-/m0/s1
InChIKeyAPJJGWWVSFSOAW-QHCPKHFHSA-N
MW522.61 g/mol
LogP5.18
Rot. Bonds8

About 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659907) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659907
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N[C@H]3CCCN(Cc4ccccc4)C3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C29H30N8O2/c1-19-15-31-28(36-27(19)33-21-9-11-25-24(14-21)35-29(38)39-25)34-22-10-12-26(30-16-22)32-23-8-5-13-37(18-23)17-20-6-3-2-4-7-20/h2-4,6-7,9-12,14-16,23H,5,8,13,17-18H2,1H3,(H,30,32)(H,35,38)(H2,31,33,34,36)/t23-/m0/s1
InChIKeyAPJJGWWVSFSOAW-QHCPKHFHSA-N
XLogP5.18
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-[[6-[(1-benzylpiperidin-3-yl)-methylamino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659682
N-cyclobutyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 66659906
5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 164577742
5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660070
5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659593
N'-[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]benzohydrazide
CID 172684519
2-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 175758069
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659907) is 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N[C@H]3CCCN(Cc4ccccc4)C3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is APJJGWWVSFSOAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-19-15-31-28(36-27(19)33-21-9-11-25-24(14-21)35-29(38)39-25)34-22-10-12-26(30-16-22)32-23-8-5-13-37(18-23)17-20-6-3-2-4-7-20/h2-4,6-7,9-12,14-16,23H,5,8,13,17-18H2,1H3,(H,30,32)(H,35,38)(H2,31,33,34,36)/t23-/m0/s1.
What are the key properties of 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 522.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[6-[[(3S)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).