N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide

C21H25N9 — CID 143163960

IUPACN'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide
SMILESCN(c1ccnc(NC2CCNCC2)n1)c1nc(/N=C/N)cc(-c2ccccc2)n1
InChIInChI=1S/C21H25N9/c1-30(19-9-12-24-20(29-19)26-16-7-10-23-11-8-16)21-27-17(13-18(28-21)25-14-22)15-5-3-2-4-6-15/h2-6,9,12-14,16,23H,7-8,10-11H2,1H3,(H,24,26,29)(H2,22,25,27,28)
InChIKeyYVABSSOLOKGUQK-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.48
Rot. Bonds6

About N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide

N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide (PubChem CID 143163960) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide
PubChem CID143163960
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC NameN'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide
SMILESCN(c1ccnc(NC2CCNCC2)n1)c1nc(/N=C/N)cc(-c2ccccc2)n1
InChIInChI=1S/C21H25N9/c1-30(19-9-12-24-20(29-19)26-16-7-10-23-11-8-16)21-27-17(13-18(28-21)25-14-22)15-5-3-2-4-6-15/h2-6,9,12-14,16,23H,7-8,10-11H2,1H3,(H,24,26,29)(H2,22,25,27,28)
InChIKeyYVABSSOLOKGUQK-UHFFFAOYSA-N
XLogP2.48
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide
CID 143163963
4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 86604146
2-N-cyclopentyl-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112884385
4-methyl-N-piperidin-4-ylpyrimidin-2-amine
CID 59744254
2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 70341229
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009
2-N-cyclohexyl-4-N-methyl-6-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112934693
2-N-cyclopropyl-4-N-methyl-6-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112933123
2-ethyl-6-phenyl-N-piperidin-4-ylpyrimidin-4-amine
CID 56767062
N-piperidin-4-yl-4-propan-2-ylpyrimidin-2-amine
CID 58990485
tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate
CID 87909444
4-N-benzyl-2-N-cyclohexyl-4-N-methylpyrimidine-2,4-diamine
CID 112884942

Frequently Asked Questions

What is the IUPAC name of N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The IUPAC name of N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide (CID 143163960) is N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The canonical SMILES for N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide is CN(c1ccnc(NC2CCNCC2)n1)c1nc(/N=C/N)cc(-c2ccccc2)n1.
What is the InChIKey of N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The InChIKey is YVABSSOLOKGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9/c1-30(19-9-12-24-20(29-19)26-16-7-10-23-11-8-16)21-27-17(13-18(28-21)25-14-22)15-5-3-2-4-6-15/h2-6,9,12-14,16,23H,7-8,10-11H2,1H3,(H,24,26,29)(H2,22,25,27,28).
What are the key properties of N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide?
N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide has a molecular weight of 403.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[methyl-[2-(piperidin-4-ylamino)pyrimidin-4-yl]amino]-6-phenylpyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 143163960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).