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

C41H40N8O4 — CID 135147776

IUPAC(3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H40N8O4/c1-24-31(7-3-9-33(24)40-47-36-15-26(14-29(17-42)38(36)53-40)19-48-12-5-6-28(21-48)41(51)52)32-8-4-10-34(25(32)2)46-39-37-35(44-23-45-39)16-27(18-43-37)20-49-13-11-30(50)22-49/h3-4,7-10,14-16,18,23,28,30,50H,5-6,11-13,19-22H2,1-2H3,(H,51,52)(H,44,45,46)/t28-,30+/m0/s1
InChIKeyLXGCWOIZXHOSDC-MFMCTBQISA-N
MW708.82 g/mol
LogP6.60
Rot. Bonds9

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

(3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 135147776) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID135147776
Molecular FormulaC41H40N8O4
Molecular Weight708.82 g/mol
Exact Mass708.32
IUPAC Name(3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H40N8O4/c1-24-31(7-3-9-33(24)40-47-36-15-26(14-29(17-42)38(36)53-40)19-48-12-5-6-28(21-48)41(51)52)32-8-4-10-34(25(32)2)46-39-37-35(44-23-45-39)16-27(18-43-37)20-49-13-11-30(50)22-49/h3-4,7-10,14-16,18,23,28,30,50H,5-6,11-13,19-22H2,1-2H3,(H,51,52)(H,44,45,46)/t28-,30+/m0/s1
InChIKeyLXGCWOIZXHOSDC-MFMCTBQISA-N
XLogP6.60
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 135147776) is (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid is Cc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is LXGCWOIZXHOSDC-MFMCTBQISA-N. The full InChI is InChI=1S/C41H40N8O4/c1-24-31(7-3-9-33(24)40-47-36-15-26(14-29(17-42)38(36)53-40)19-48-12-5-6-28(21-48)41(51)52)32-8-4-10-34(25(32)2)46-39-37-35(44-23-45-39)16-27(18-43-37)20-49-13-11-30(50)22-49/h3-4,7-10,14-16,18,23,28,30,50H,5-6,11-13,19-22H2,1-2H3,(H,51,52)(H,44,45,46)/t28-,30+/m0/s1.
What are the key properties of (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid?
(3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 708.82 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135147776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).