tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C37H37N7O4 — CID 175827194

IUPACtert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C37H37N7O4/c1-23-17-27(21-39)18-24(2)32(23)48-33-29-22-43(16-15-30(29)41-35(42-33)40-28-13-11-26(20-38)12-14-28)34(45)31(19-25-9-7-6-8-10-25)44(36(46)47)37(3,4)5/h6-14,17-18,31H,15-16,19,22H2,1-5H3,(H,46,47)(H,40,41,42)/t31-/m0/s1
InChIKeyKZYNYVFWENIDNT-HKBQPEDESA-N
MW643.75 g/mol
LogP6.65
Rot. Bonds8

About tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 175827194) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID175827194
Molecular FormulaC37H37N7O4
Molecular Weight643.75 g/mol
Exact Mass643.29
IUPAC Nametert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2
InChIInChI=1S/C37H37N7O4/c1-23-17-27(21-39)18-24(2)32(23)48-33-29-22-43(16-15-30(29)41-35(42-33)40-28-13-11-26(20-38)12-14-28)34(45)31(19-25-9-7-6-8-10-25)44(36(46)47)37(3,4)5/h6-14,17-18,31H,15-16,19,22H2,1-5H3,(H,46,47)(H,40,41,42)/t31-/m0/s1
InChIKeyKZYNYVFWENIDNT-HKBQPEDESA-N
XLogP6.65
TPSA155.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 175827194) is tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)CC2.
What is the InChIKey of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is KZYNYVFWENIDNT-HKBQPEDESA-N. The full InChI is InChI=1S/C37H37N7O4/c1-23-17-27(21-39)18-24(2)32(23)48-33-29-22-43(16-15-30(29)41-35(42-33)40-28-13-11-26(20-38)12-14-28)34(45)31(19-25-9-7-6-8-10-25)44(36(46)47)37(3,4)5/h6-14,17-18,31H,15-16,19,22H2,1-5H3,(H,46,47)(H,40,41,42)/t31-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 643.75 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175827194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).