5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C20H20N8O2 — CID 164577742

IUPAC5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN3C)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H20N8O2/c1-12-10-22-19(24-14-4-6-17(21-11-14)28-8-7-27(28)2)26-18(12)23-13-3-5-16-15(9-13)25-20(29)30-16/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,22,23,24,26)
InChIKeyKCOWMSKRQOKOBU-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.77
Rot. Bonds5

About 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 164577742) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID164577742
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN3C)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C20H20N8O2/c1-12-10-22-19(24-14-4-6-17(21-11-14)28-8-7-27(28)2)26-18(12)23-13-3-5-16-15(9-13)25-20(29)30-16/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,22,23,24,26)
InChIKeyKCOWMSKRQOKOBU-UHFFFAOYSA-N
XLogP2.77
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
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-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659172
5-[[2-[(5-bromo-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659462

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 164577742) is 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCN3C)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is KCOWMSKRQOKOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-12-10-22-19(24-14-4-6-17(21-11-14)28-8-7-27(28)2)26-18(12)23-13-3-5-16-15(9-13)25-20(29)30-16/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,22,23,24,26).
What are the key properties of 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 404.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 164577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).