1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C42H42N8O5 — CID 139537507

IUPAC1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(CO)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H42N8O5/c1-24-31(5-3-7-33(24)41-47-36-16-26(15-29(18-43)39(36)55-41)20-49-12-9-28(10-13-49)42(53)54)32-6-4-8-34(25(32)2)46-40-38-35(45-37(23-51)48-40)17-27(19-44-38)21-50-14-11-30(52)22-50/h3-8,15-17,19,28,30,51-52H,9-14,20-23H2,1-2H3,(H,53,54)(H,45,46,48)/t30-/m0/s1
InChIKeyFBJBIASQJRTZDW-PMERELPUSA-N
MW738.85 g/mol
LogP6.09
Rot. Bonds10

About 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139537507) has the molecular formula C42H42N8O5 and a molecular weight of 738.85 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID139537507
Molecular FormulaC42H42N8O5
Molecular Weight738.85 g/mol
Exact Mass738.33
IUPAC Name1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(CO)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H42N8O5/c1-24-31(5-3-7-33(24)41-47-36-16-26(15-29(18-43)39(36)55-41)20-49-12-9-28(10-13-49)42(53)54)32-6-4-8-34(25(32)2)46-40-38-35(45-37(23-51)48-40)17-27(19-44-38)21-50-14-11-30(52)22-50/h3-8,15-17,19,28,30,51-52H,9-14,20-23H2,1-2H3,(H,53,54)(H,45,46,48)/t30-/m0/s1
InChIKeyFBJBIASQJRTZDW-PMERELPUSA-N
XLogP6.09
TPSA184.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139537507) is 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nc(CO)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FBJBIASQJRTZDW-PMERELPUSA-N. The full InChI is InChI=1S/C42H42N8O5/c1-24-31(5-3-7-33(24)41-47-36-16-26(15-29(18-43)39(36)55-41)20-49-12-9-28(10-13-49)42(53)54)32-6-4-8-34(25(32)2)46-40-38-35(45-37(23-51)48-40)17-27(19-44-38)21-50-14-11-30(52)22-50/h3-8,15-17,19,28,30,51-52H,9-14,20-23H2,1-2H3,(H,53,54)(H,45,46,48)/t30-/m0/s1.
What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 738.85 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139537507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).