1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide

C24H26N8O3 — CID 66659844

IUPAC1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)C(C(N)=O)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C24H26N8O3/c1-14-12-26-23(30-22(14)27-16-5-8-20-18(11-16)29-24(34)35-20)28-15-3-6-17(7-4-15)32-10-9-31(2)19(13-32)21(25)33/h3-8,11-12,19H,9-10,13H2,1-2H3,(H2,25,33)(H,29,34)(H2,26,27,28,30)
InChIKeyUFKHCNBEKYDQHY-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.31
Rot. Bonds6

About 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide

1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide (PubChem CID 66659844) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide
PubChem CID66659844
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)C(C(N)=O)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C24H26N8O3/c1-14-12-26-23(30-22(14)27-16-5-8-20-18(11-16)29-24(34)35-20)28-15-3-6-17(7-4-15)32-10-9-31(2)19(13-32)21(25)33/h3-8,11-12,19H,9-10,13H2,1-2H3,(H2,25,33)(H,29,34)(H2,26,27,28,30)
InChIKeyUFKHCNBEKYDQHY-UHFFFAOYSA-N
XLogP2.31
TPSA145.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659694
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659172
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659528
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659264
5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 164577742
4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile
CID 66659632
5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660070

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide?
The IUPAC name of 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide (CID 66659844) is 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide?
The canonical SMILES for 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide is Cc1cnc(Nc2ccc(N3CCN(C)C(C(N)=O)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide?
The InChIKey is UFKHCNBEKYDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-14-12-26-23(30-22(14)27-16-5-8-20-18(11-16)29-24(34)35-20)28-15-3-6-17(7-4-15)32-10-9-31(2)19(13-32)21(25)33/h3-8,11-12,19H,9-10,13H2,1-2H3,(H2,25,33)(H,29,34)(H2,26,27,28,30).
What are the key properties of 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide?
1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 66659844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).