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

C24H27N7O2 — CID 175758261

IUPAC3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCC(C)(C)CC3)nc2)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C24H27N7O2/c1-16-14-26-22(28-21(16)29-31-18-6-4-5-7-19(18)33-23(31)32)27-17-8-9-20(25-15-17)30-12-10-24(2,3)11-13-30/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyLDPGQBBSJSZPSA-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.33
Rot. Bonds5

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

3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175758261) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175758261
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCC(C)(C)CC3)nc2)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C24H27N7O2/c1-16-14-26-22(28-21(16)29-31-18-6-4-5-7-19(18)33-23(31)32)27-17-8-9-20(25-15-17)30-12-10-24(2,3)11-13-30/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyLDPGQBBSJSZPSA-UHFFFAOYSA-N
XLogP4.33
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175758261) is 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCC(C)(C)CC3)nc2)nc1Nn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is LDPGQBBSJSZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-14-26-22(28-21(16)29-31-18-6-4-5-7-19(18)33-23(31)32)27-17-8-9-20(25-15-17)30-12-10-24(2,3)11-13-30/h4-9,14-15H,10-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 445.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175758261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).