5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C25H28N6O2 — CID 66659593

IUPAC5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CN(CCC(C)C)C3)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-15(2)8-9-31-13-17-4-5-19(10-18(17)14-31)28-24-26-12-16(3)23(30-24)27-20-6-7-22-21(11-20)29-25(32)33-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,29,32)(H2,26,27,28,30)
InChIKeyQKJBVKWVTXJBHW-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.07
Rot. Bonds7

About 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659593) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659593
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CN(CCC(C)C)C3)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-15(2)8-9-31-13-17-4-5-19(10-18(17)14-31)28-24-26-12-16(3)23(30-24)27-20-6-7-22-21(11-20)29-25(32)33-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,29,32)(H2,26,27,28,30)
InChIKeyQKJBVKWVTXJBHW-UHFFFAOYSA-N
XLogP5.07
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659593) is 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc3c(c2)CN(CCC(C)C)C3)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is QKJBVKWVTXJBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(2)8-9-31-13-17-4-5-19(10-18(17)14-31)28-24-26-12-16(3)23(30-24)27-20-6-7-22-21(11-20)29-25(32)33-22/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 444.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-[[2-(3-methylbutyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).