(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C33H31N9O3 — CID 135255982

IUPAC(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCOC[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(N4CC[C@H](C(=O)O)C4)n3)nn2)n1)c1ccccc1
InChIInChI=1S/C33H31N9O3/c1-45-21-30(23-8-3-2-4-9-23)38-33-36-27(24-10-5-7-22(15-24)17-34)16-28(37-33)29-20-42(40-39-29)19-26-11-6-12-31(35-26)41-14-13-25(18-41)32(43)44/h2-12,15-16,20,25,30H,13-14,18-19,21H2,1H3,(H,43,44)(H,36,37,38)/t25-,30-/m0/s1
InChIKeySTMCBDVXULGDBK-QCDSWUKFSA-N
MW601.67 g/mol
LogP4.43
Rot. Bonds11

About (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 135255982) has the molecular formula C33H31N9O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID135255982
Molecular FormulaC33H31N9O3
Molecular Weight601.67 g/mol
Exact Mass601.25
IUPAC Name(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCOC[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(N4CC[C@H](C(=O)O)C4)n3)nn2)n1)c1ccccc1
InChIInChI=1S/C33H31N9O3/c1-45-21-30(23-8-3-2-4-9-23)38-33-36-27(24-10-5-7-22(15-24)17-34)16-28(37-33)29-20-42(40-39-29)19-26-11-6-12-31(35-26)41-14-13-25(18-41)32(43)44/h2-12,15-16,20,25,30H,13-14,18-19,21H2,1H3,(H,43,44)(H,36,37,38)/t25-,30-/m0/s1
InChIKeySTMCBDVXULGDBK-QCDSWUKFSA-N
XLogP4.43
TPSA154.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 135255982) is (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is COC[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(N4CC[C@H](C(=O)O)C4)n3)nn2)n1)c1ccccc1.
What is the InChIKey of (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is STMCBDVXULGDBK-QCDSWUKFSA-N. The full InChI is InChI=1S/C33H31N9O3/c1-45-21-30(23-8-3-2-4-9-23)38-33-36-27(24-10-5-7-22(15-24)17-34)16-28(37-33)29-20-42(40-39-29)19-26-11-6-12-31(35-26)41-14-13-25(18-41)32(43)44/h2-12,15-16,20,25,30H,13-14,18-19,21H2,1H3,(H,43,44)(H,36,37,38)/t25-,30-/m0/s1.
What are the key properties of (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 601.67 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135255982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).