4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine

C21H32N8 — CID 143702344

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
SMILESC=C(C)CNc1nc(NCCN2CCCCC2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H32N8/c1-15(2)14-23-21-25-18(22-8-11-29-9-4-3-5-10-29)13-19(26-21)24-20-12-17(27-28-20)16-6-7-16/h12-13,16H,1,3-11,14H2,2H3,(H4,22,23,24,25,26,27,28)
InChIKeyKKRWTCVOCRSQBL-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.71
Rot. Bonds10

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine (PubChem CID 143702344) has the molecular formula C21H32N8 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
PubChem CID143702344
Molecular FormulaC21H32N8
Molecular Weight396.54 g/mol
Exact Mass396.27
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
SMILESC=C(C)CNc1nc(NCCN2CCCCC2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H32N8/c1-15(2)14-23-21-25-18(22-8-11-29-9-4-3-5-10-29)13-19(26-21)24-20-12-17(27-28-20)16-6-7-16/h12-13,16H,1,3-11,14H2,2H3,(H4,22,23,24,25,26,27,28)
InChIKeyKKRWTCVOCRSQBL-UHFFFAOYSA-N
XLogP3.71
TPSA93.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
CID 59757969
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
CID 59758110
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 59758114
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 11612585
2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]ethanol
CID 69234321
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
4-[2-(azepan-1-yl)ethylamino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136974636
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 170298164
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(3-propan-2-yl-2,3-dihydro-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 145495852
[5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 59758000
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine
CID 143459413
2-[[4-[(3S)-oxolan-3-yl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]ethanol
CID 126446619

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine (CID 143702344) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine is C=C(C)CNc1nc(NCCN2CCCCC2)cc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
The InChIKey is KKRWTCVOCRSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8/c1-15(2)14-23-21-25-18(22-8-11-29-9-4-3-5-10-29)13-19(26-21)24-20-12-17(27-28-20)16-6-7-16/h12-13,16H,1,3-11,14H2,2H3,(H4,22,23,24,25,26,27,28).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine has a molecular weight of 396.54 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 143702344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).