(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide

C32H32ClN5O3 — CID 67367065

IUPAC(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
SMILESCOCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccc(Cl)cn1
InChIInChI=1S/C32H32ClN5O3/c1-37(16-17-41-2)32(40)30(18-24-6-4-3-5-7-24)38(31(39)15-14-29-13-12-28(33)21-36-29)22-25-8-10-26(11-9-25)27-19-34-23-35-20-27/h3-15,19-21,23,30H,16-18,22H2,1-2H3/t30-/m0/s1
InChIKeyPRVDPXILSJLIHA-PMERELPUSA-N
MW570.09 g/mol
LogP4.95
Rot. Bonds12

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

(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (PubChem CID 67367065) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
PubChem CID67367065
Molecular FormulaC32H32ClN5O3
Molecular Weight570.09 g/mol
Exact Mass569.22
IUPAC Name(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
SMILESCOCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccc(Cl)cn1
InChIInChI=1S/C32H32ClN5O3/c1-37(16-17-41-2)32(40)30(18-24-6-4-3-5-7-24)38(31(39)15-14-29-13-12-28(33)21-36-29)22-25-8-10-26(11-9-25)27-19-34-23-35-20-27/h3-15,19-21,23,30H,16-18,22H2,1-2H3/t30-/m0/s1
InChIKeyPRVDPXILSJLIHA-PMERELPUSA-N
XLogP4.95
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (CID 67367065) is (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccc(Cl)cn1.
What is the InChIKey of (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The InChIKey is PRVDPXILSJLIHA-PMERELPUSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-37(16-17-41-2)32(40)30(18-24-6-4-3-5-7-24)38(31(39)15-14-29-13-12-28(33)21-36-29)22-25-8-10-26(11-9-25)27-19-34-23-35-20-27/h3-15,19-21,23,30H,16-18,22H2,1-2H3/t30-/m0/s1.
What are the key properties of (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide has a molecular weight of 570.09 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 67367065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).