4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen

C18H36N6 — CID 169155625

IUPAC4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen
SMILESCCC(C)C.CNc1nccc(Nc2cc(C3CCCC3)[nH]n2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H18N6.C5H12.3H2/c1-14-13-15-7-6-11(17-13)16-12-8-10(18-19-12)9-4-2-3-5-9;1-4-5(2)3;;;/h6-9H,2-5H2,1H3,(H3,14,15,16,17,18,19);5H,4H2,1-3H3;3*1H
InChIKeyMSSTXTWPKZXCBI-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.43
Rot. Bonds5

About 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen

4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen (PubChem CID 169155625) has the molecular formula C18H36N6 and a molecular weight of 336.53 g/mol. Its IUPAC name is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen.

Molecular Properties

Compound Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen
PubChem CID169155625
Molecular FormulaC18H36N6
Molecular Weight336.53 g/mol
Exact Mass336.30
IUPAC Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen
SMILESCCC(C)C.CNc1nccc(Nc2cc(C3CCCC3)[nH]n2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H18N6.C5H12.3H2/c1-14-13-15-7-6-11(17-13)16-12-8-10(18-19-12)9-4-2-3-5-9;1-4-5(2)3;;;/h6-9H,2-5H2,1H3,(H3,14,15,16,17,18,19);5H,4H2,1-3H3;3*1H
InChIKeyMSSTXTWPKZXCBI-UHFFFAOYSA-N
XLogP5.43
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen with MolForge

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Related Compounds

4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;ethane;methylcyclohexane
CID 154687415
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[3-(2-methylbutyl)pyrrolidin-1-yl]pyrimidin-4-amine
CID 169170155
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(1-cyclopropylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 171637789
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 161194042
1-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]propane-2-thiol
CID 169160007
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 169160087
[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175176525
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 78132840
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(1H-indol-4-yl)ethyl]pyrimidine-2,4-diamine
CID 71529062

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen?
The IUPAC name of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen (CID 169155625) is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen.
What is the SMILES notation for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen?
The canonical SMILES for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen is CCC(C)C.CNc1nccc(Nc2cc(C3CCCC3)[nH]n2)n1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen?
The InChIKey is MSSTXTWPKZXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6.C5H12.3H2/c1-14-13-15-7-6-11(17-13)16-12-8-10(18-19-12)9-4-2-3-5-9;1-4-5(2)3;;;/h6-9H,2-5H2,1H3,(H3,14,15,16,17,18,19);5H,4H2,1-3H3;3*1H.
What are the key properties of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen?
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen has a molecular weight of 336.53 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;2-methylbutane;molecular hydrogen is sourced from PubChem (CID 169155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).