2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

C23H20N6O — CID 25059288

IUPAC2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5ocnc5c4)c3C2)c(C#N)c1
InChIInChI=1S/C23H20N6O/c1-15-2-4-21(17(8-15)10-24)29-7-6-19-18(12-29)23(27-13-26-19)25-11-16-3-5-22-20(9-16)28-14-30-22/h2-5,8-9,13-14H,6-7,11-12H2,1H3,(H,25,26,27)
InChIKeyXSSBBWWYALHHHM-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.97
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25059288) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25059288
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5ocnc5c4)c3C2)c(C#N)c1
InChIInChI=1S/C23H20N6O/c1-15-2-4-21(17(8-15)10-24)29-7-6-19-18(12-29)23(27-13-26-19)25-11-16-3-5-22-20(9-16)28-14-30-22/h2-5,8-9,13-14H,6-7,11-12H2,1H3,(H,25,26,27)
InChIKeyXSSBBWWYALHHHM-UHFFFAOYSA-N
XLogP3.97
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile with MolForge

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Related Compounds

PI3Kalpha-IN-9
CID 164886635
2-(1,3-Benzoxazol-2-ylamino)-4-phenyl-5-pyrimidinecarbonitrile
CID 757689
N-(4-(5-cyano-7-methylbenzo[d]oxazol-2-yl)phenyl)-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)acetamide
CID 53325001
4-[[[5-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]amino]methyl]benzonitrile
CID 168281206
N-benzyl-5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine
CID 168287965
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(6-methoxypyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 53323689
5-[4-Morpholin-4-yl-6-[[4-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 168281083
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 168296302
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N,N-dimethyl-1,3-benzoxazol-2-amine
CID 168280655
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-propan-2-yl-1,3-benzoxazol-2-amine
CID 168282917
5-[4-Morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 168289451
2-[1-(7-Morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1,3-benzoxazole
CID 68242768

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25059288) is 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is Cc1ccc(N2CCc3ncnc(NCc4ccc5ocnc5c4)c3C2)c(C#N)c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is XSSBBWWYALHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-15-2-4-21(17(8-15)10-24)29-7-6-19-18(12-29)23(27-13-26-19)25-11-16-3-5-22-20(9-16)28-14-30-22/h2-5,8-9,13-14H,6-7,11-12H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-5-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25059288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).