4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C21H30N8O — CID 44596071

IUPAC4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NC1CCC(N)CC1
InChIInChI=1S/C21H30N8O/c22-14-1-3-15(4-2-14)26-20-18(19(23)30)13-25-21(28-20)27-16-5-7-17(8-6-16)29-11-9-24-10-12-29/h5-8,13-15,24H,1-4,9-12,22H2,(H2,23,30)(H2,25,26,27,28)
InChIKeyPPEMDFIMVBJGIK-UHFFFAOYSA-N
MW410.53 g/mol
LogP1.41
Rot. Bonds6

About 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44596071) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID44596071
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NC1CCC(N)CC1
InChIInChI=1S/C21H30N8O/c22-14-1-3-15(4-2-14)26-20-18(19(23)30)13-25-21(28-20)27-16-5-7-17(8-6-16)29-11-9-24-10-12-29/h5-8,13-15,24H,1-4,9-12,22H2,(H2,23,30)(H2,25,26,27,28)
InChIKeyPPEMDFIMVBJGIK-UHFFFAOYSA-N
XLogP1.41
TPSA134.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44539884
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
4-(cyclopropylamino)-2-[4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
CID 163617190

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 44596071) is 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NC1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PPEMDFIMVBJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c22-14-1-3-15(4-2-14)26-20-18(19(23)30)13-25-21(28-20)27-16-5-7-17(8-6-16)29-11-9-24-10-12-29/h5-8,13-15,24H,1-4,9-12,22H2,(H2,23,30)(H2,25,26,27,28).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 410.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44596071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).