(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H38N8O3 — CID 135147952

IUPAC(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H38N8O3/c1-24-30(7-5-9-32(24)39-46-35-16-26(15-29(18-41)37(35)51-39)20-48-14-11-28(22-48)40(49)50)31-8-6-10-33(25(31)2)45-38-36-34(43-23-44-38)17-27(19-42-36)21-47-12-3-4-13-47/h5-10,15-17,19,23,28H,3-4,11-14,20-22H2,1-2H3,(H,49,50)(H,43,44,45)/t28-/m1/s1
InChIKeyMPRQJYUJWQPKBV-MUUNZHRXSA-N
MW678.80 g/mol
LogP7.23
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147952) has the molecular formula C40H38N8O3 and a molecular weight of 678.80 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147952
Molecular FormulaC40H38N8O3
Molecular Weight678.80 g/mol
Exact Mass678.31
IUPAC Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H38N8O3/c1-24-30(7-5-9-32(24)39-46-35-16-26(15-29(18-41)37(35)51-39)20-48-14-11-28(22-48)40(49)50)31-8-6-10-33(25(31)2)45-38-36-34(43-23-44-38)17-27(19-42-36)21-47-12-3-4-13-47/h5-10,15-17,19,23,28H,3-4,11-14,20-22H2,1-2H3,(H,49,50)(H,43,44,45)/t28-/m1/s1
InChIKeyMPRQJYUJWQPKBV-MUUNZHRXSA-N
XLogP7.23
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147952) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2ncnc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MPRQJYUJWQPKBV-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H38N8O3/c1-24-30(7-5-9-32(24)39-46-35-16-26(15-29(18-41)37(35)51-39)20-48-14-11-28(22-48)40(49)50)31-8-6-10-33(25(31)2)45-38-36-34(43-23-44-38)17-27(19-42-36)21-47-12-3-4-13-47/h5-10,15-17,19,23,28H,3-4,11-14,20-22H2,1-2H3,(H,49,50)(H,43,44,45)/t28-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 678.80 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).