2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C24H24N6O2 — CID 50944530

IUPAC2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1nc(Nc2ccc(NC(=O)Cc3noc4ccccc34)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C24H24N6O2/c1-16-25-22(15-23(26-16)30-12-4-5-13-30)27-17-8-10-18(11-9-17)28-24(31)14-20-19-6-2-3-7-21(19)32-29-20/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyTXLDJYDFKFAMBU-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.45
Rot. Bonds6

About 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 50944530) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID50944530
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1nc(Nc2ccc(NC(=O)Cc3noc4ccccc34)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C24H24N6O2/c1-16-25-22(15-23(26-16)30-12-4-5-13-30)27-17-8-10-18(11-9-17)28-24(31)14-20-19-6-2-3-7-21(19)32-29-20/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyTXLDJYDFKFAMBU-UHFFFAOYSA-N
XLogP4.45
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 122317899
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
N-[4-(azepane-1-carbonyl)phenyl]-2-(1,2-benzoxazol-3-yl)acetamide
CID 71890231
2-(1,2-benzoxazol-3-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 35148080
2-(2-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297387
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122297137
2-(1,2-benzoxazol-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9068927
3-cyclohexyl-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 46267959
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
2-(4-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297275
2-(1,2-benzoxazol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 9180265

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 50944530) is 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1nc(Nc2ccc(NC(=O)Cc3noc4ccccc34)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is TXLDJYDFKFAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-25-22(15-23(26-16)30-12-4-5-13-30)27-17-8-10-18(11-9-17)28-24(31)14-20-19-6-2-3-7-21(19)32-29-20/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,28,31)(H,25,26,27).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 428.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 50944530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).