2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C32H38ClN9O4 — CID 166632330

IUPAC2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CNC(=O)/C=C/CN4CCOCC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C32H38ClN9O4/c1-34-31(45)25-5-2-3-6-27(25)38-30-26(33)21-36-32(39-30)37-23-8-10-24(11-9-23)41-13-15-42(16-14-41)29(44)22-35-28(43)7-4-12-40-17-19-46-20-18-40/h2-11,21H,12-20,22H2,1H3,(H,34,45)(H,35,43)(H2,36,37,38,39)/b7-4+
InChIKeyKZFAAJULNWGREZ-QPJJXVBHSA-N
MW648.17 g/mol
LogP2.63
Rot. Bonds11

About 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166632330) has the molecular formula C32H38ClN9O4 and a molecular weight of 648.17 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166632330
Molecular FormulaC32H38ClN9O4
Molecular Weight648.17 g/mol
Exact Mass647.27
IUPAC Name2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CNC(=O)/C=C/CN4CCOCC4)CC3)cc2)ncc1Cl
InChIInChI=1S/C32H38ClN9O4/c1-34-31(45)25-5-2-3-6-27(25)38-30-26(33)21-36-32(39-30)37-23-8-10-24(11-9-23)41-13-15-42(16-14-41)29(44)22-35-28(43)7-4-12-40-17-19-46-20-18-40/h2-11,21H,12-20,22H2,1H3,(H,34,45)(H,35,43)(H2,36,37,38,39)/b7-4+
InChIKeyKZFAAJULNWGREZ-QPJJXVBHSA-N
XLogP2.63
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.17
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166632330) is 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)CNC(=O)/C=C/CN4CCOCC4)CC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is KZFAAJULNWGREZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H38ClN9O4/c1-34-31(45)25-5-2-3-6-27(25)38-30-26(33)21-36-32(39-30)37-23-8-10-24(11-9-23)41-13-15-42(16-14-41)29(44)22-35-28(43)7-4-12-40-17-19-46-20-18-40/h2-11,21H,12-20,22H2,1H3,(H,34,45)(H,35,43)(H2,36,37,38,39)/b7-4+.
What are the key properties of 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 648.17 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[2-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166632330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).