5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile

C35H31N7O3 — CID 139529777

IUPAC5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(C=O)cc(C#N)c5o4)c3C)c2C)c2ncc(CNC[C@H](C)O)cc2n1
InChIInChI=1S/C35H31N7O3/c1-19(44)15-37-16-24-13-30-32(38-17-24)34(40-22(4)39-30)41-29-10-6-8-27(21(29)3)26-7-5-9-28(20(26)2)35-42-31-12-23(18-43)11-25(14-36)33(31)45-35/h5-13,17-19,37,44H,15-16H2,1-4H3,(H,39,40,41)/t19-/m0/s1
InChIKeyHBTSHOVHHPJFAH-IBGZPJMESA-N
MW597.68 g/mol
LogP6.32
Rot. Bonds9

About 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile

5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 139529777) has the molecular formula C35H31N7O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID139529777
Molecular FormulaC35H31N7O3
Molecular Weight597.68 g/mol
Exact Mass597.25
IUPAC Name5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(C=O)cc(C#N)c5o4)c3C)c2C)c2ncc(CNC[C@H](C)O)cc2n1
InChIInChI=1S/C35H31N7O3/c1-19(44)15-37-16-24-13-30-32(38-17-24)34(40-22(4)39-30)41-29-10-6-8-27(21(29)3)26-7-5-9-28(20(26)2)35-42-31-12-23(18-43)11-25(14-36)33(31)45-35/h5-13,17-19,37,44H,15-16H2,1-4H3,(H,39,40,41)/t19-/m0/s1
InChIKeyHBTSHOVHHPJFAH-IBGZPJMESA-N
XLogP6.32
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile (CID 139529777) is 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(C=O)cc(C#N)c5o4)c3C)c2C)c2ncc(CNC[C@H](C)O)cc2n1.
What is the InChIKey of 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is HBTSHOVHHPJFAH-IBGZPJMESA-N. The full InChI is InChI=1S/C35H31N7O3/c1-19(44)15-37-16-24-13-30-32(38-17-24)34(40-22(4)39-30)41-29-10-6-8-27(21(29)3)26-7-5-9-28(20(26)2)35-42-31-12-23(18-43)11-25(14-36)33(31)45-35/h5-13,17-19,37,44H,15-16H2,1-4H3,(H,39,40,41)/t19-/m0/s1.
What are the key properties of 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile?
5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 597.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-[3-[3-[[7-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139529777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).