2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C22H30N8O — CID 89416762

IUPAC2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C22H30N8O/c23-15-18-19(20(24)31)21(28-22(27-18)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-25-10-14-29/h5-8,15,23,25H,1-4,9-14H2,(H2,24,31)(H,26,27,28)/b23-15+
InChIKeyHSXOWAZAWNXKBH-HZHRSRAPSA-N
MW422.54 g/mol
LogP2.11
Rot. Bonds6

About 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 89416762) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID89416762
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C22H30N8O/c23-15-18-19(20(24)31)21(28-22(27-18)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-25-10-14-29/h5-8,15,23,25H,1-4,9-14H2,(H2,24,31)(H,26,27,28)/b23-15+
InChIKeyHSXOWAZAWNXKBH-HZHRSRAPSA-N
XLogP2.11
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 102515537
4-Benzylamino-2-[(4-piperazin-1-ylphenyl)amino]-pyrimidine-5-carboxamide
CID 23071563
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CID 127031072
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[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium
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2-(4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinamide
CID 24785963
US20230295171, Example 2
CID 53251798
1-[6-(aminomethyl)pyrimidin-4-yl]-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 135186072
4-amino-2-(4-amino-4-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 168877420
3-Methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 89416762) is 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is HSXOWAZAWNXKBH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H30N8O/c23-15-18-19(20(24)31)21(28-22(27-18)30-11-3-1-2-4-12-30)26-16-5-7-17(8-6-16)29-13-9-25-10-14-29/h5-8,15,23,25H,1-4,9-14H2,(H2,24,31)(H,26,27,28)/b23-15+.
What are the key properties of 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methanimidoyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 89416762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).