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

C22H24N8O2 — CID 66659601

IUPAC5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C22H24N8O2/c1-14-12-24-21(26-16-4-6-19(23-13-16)30-9-7-29(2)8-10-30)28-20(14)25-15-3-5-18-17(11-15)27-22(31)32-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,31)(H2,24,25,26,28)
InChIKeyVRHMZZOLTHXZAU-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.85
Rot. Bonds5

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

5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659601) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659601
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C22H24N8O2/c1-14-12-24-21(26-16-4-6-19(23-13-16)30-9-7-29(2)8-10-30)28-20(14)25-15-3-5-18-17(11-15)27-22(31)32-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,31)(H2,24,25,26,28)
InChIKeyVRHMZZOLTHXZAU-UHFFFAOYSA-N
XLogP2.85
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659601) is 5-[[5-methyl-2-[[6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is VRHMZZOLTHXZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-14-12-24-21(26-16-4-6-19(23-13-16)30-9-7-29(2)8-10-30)28-20(14)25-15-3-5-18-17(11-15)27-22(31)32-18/h3-6,11-13H,7-10H2,1-2H3,(H,27,31)(H2,24,25,26,28).
What are the key properties of 5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 432.49 g/mol, XLogP of 2.85, 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-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).