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

C21H22N8O2 — CID 66660070

IUPAC5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H22N8O2/c1-13-11-24-20(26-15-3-5-18(23-12-15)29-8-6-22-7-9-29)28-19(13)25-14-2-4-17-16(10-14)27-21(30)31-17/h2-5,10-12,22H,6-9H2,1H3,(H,27,30)(H2,24,25,26,28)
InChIKeyVXXZAZAKPDCUST-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.51
Rot. Bonds5

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

5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66660070) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66660070
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H22N8O2/c1-13-11-24-20(26-15-3-5-18(23-12-15)29-8-6-22-7-9-29)28-19(13)25-14-2-4-17-16(10-14)27-21(30)31-17/h2-5,10-12,22H,6-9H2,1H3,(H,27,30)(H2,24,25,26,28)
InChIKeyVXXZAZAKPDCUST-UHFFFAOYSA-N
XLogP2.51
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66660070) is 5-[[5-methyl-2-[(6-piperazin-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-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is VXXZAZAKPDCUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-13-11-24-20(26-15-3-5-18(23-12-15)29-8-6-22-7-9-29)28-19(13)25-14-2-4-17-16(10-14)27-21(30)31-17/h2-5,10-12,22H,6-9H2,1H3,(H,27,30)(H2,24,25,26,28).
What are the key properties of 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 418.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66660070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).