(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid

C43H42N8O4 — CID 139529758

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C3CC3)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H42N8O4/c1-24-32(5-3-7-34(24)42-48-37-16-26(15-30(18-44)39(37)55-42)20-50-13-11-29(22-50)43(53)54)33-6-4-8-35(25(33)2)46-41-38-36(47-40(49-41)28-9-10-28)17-27(19-45-38)21-51-14-12-31(52)23-51/h3-8,15-17,19,28-29,31,52H,9-14,20-23H2,1-2H3,(H,53,54)(H,46,47,49)/t29-,31-/m1/s1
InChIKeyARRUIUNMLVKZBV-BVRKHOPBSA-N
MW734.86 g/mol
LogP7.08
Rot. Bonds10

About (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid (PubChem CID 139529758) has the molecular formula C43H42N8O4 and a molecular weight of 734.86 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid
PubChem CID139529758
Molecular FormulaC43H42N8O4
Molecular Weight734.86 g/mol
Exact Mass734.33
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C3CC3)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H42N8O4/c1-24-32(5-3-7-34(24)42-48-37-16-26(15-30(18-44)39(37)55-42)20-50-13-11-29(22-50)43(53)54)33-6-4-8-35(25(33)2)46-41-38-36(47-40(49-41)28-9-10-28)17-27(19-45-38)21-51-14-12-31(52)23-51/h3-8,15-17,19,28-29,31,52H,9-14,20-23H2,1-2H3,(H,53,54)(H,46,47,49)/t29-,31-/m1/s1
InChIKeyARRUIUNMLVKZBV-BVRKHOPBSA-N
XLogP7.08
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid (CID 139529758) is (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nc(C3CC3)nc3cc(CN4CC[C@@H](O)C4)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-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid?
The InChIKey is ARRUIUNMLVKZBV-BVRKHOPBSA-N. The full InChI is InChI=1S/C43H42N8O4/c1-24-32(5-3-7-34(24)42-48-37-16-26(15-30(18-44)39(37)55-42)20-50-13-11-29(22-50)43(53)54)33-6-4-8-35(25(33)2)46-41-38-36(47-40(49-41)28-9-10-28)17-27(19-45-38)21-51-14-12-31(52)23-51/h3-8,15-17,19,28-29,31,52H,9-14,20-23H2,1-2H3,(H,53,54)(H,46,47,49)/t29-,31-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid has a molecular weight of 734.86 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[[2-cyclopropyl-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).