2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C22H24ClN7O — CID 71558939

IUPAC2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)
InChIKeyFCLOIQHNUARDSR-UHFFFAOYSA-N
MW437.94 g/mol
LogP3.39
Rot. Bonds6

About 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 71558939) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID71558939
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)
InChIKeyFCLOIQHNUARDSR-UHFFFAOYSA-N
XLogP3.39
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 71558939) is 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FCLOIQHNUARDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 437.94 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 71558939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).