(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide

C31H34N6O3 — CID 67367165

IUPAC(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccn(C)n1
InChIInChI=1S/C31H34N6O3/c1-35(17-18-40-3)31(39)29(19-24-7-5-4-6-8-24)37(30(38)14-13-28-15-16-36(2)34-28)22-25-9-11-26(12-10-25)27-20-32-23-33-21-27/h4-16,20-21,23,29H,17-19,22H2,1-3H3/t29-/m0/s1
InChIKeyRRUSJWJPEZUTGG-LJAQVGFWSA-N
MW538.65 g/mol
LogP3.64
Rot. Bonds12

About (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 67367165) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID67367165
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccn(C)n1
InChIInChI=1S/C31H34N6O3/c1-35(17-18-40-3)31(39)29(19-24-7-5-4-6-8-24)37(30(38)14-13-28-15-16-36(2)34-28)22-25-9-11-26(12-10-25)27-20-32-23-33-21-27/h4-16,20-21,23,29H,17-19,22H2,1-3H3/t29-/m0/s1
InChIKeyRRUSJWJPEZUTGG-LJAQVGFWSA-N
XLogP3.64
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide (CID 67367165) is (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccn(C)n1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RRUSJWJPEZUTGG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-35(17-18-40-3)31(39)29(19-24-7-5-4-6-8-24)37(30(38)14-13-28-15-16-36(2)34-28)22-25-9-11-26(12-10-25)27-20-32-23-33-21-27/h4-16,20-21,23,29H,17-19,22H2,1-3H3/t29-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 538.65 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67367165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).