6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine

C25H31N7 — CID 143415232

IUPAC6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESC=C1C(C)CN(C)C1CNc1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C25H31N7/c1-16-15-32(3)22(17(16)2)14-26-25-27-20(11-18-7-5-4-6-8-18)12-23(29-25)28-24-13-21(30-31-24)19-9-10-19/h4-8,12-13,16,19,22H,2,9-11,14-15H2,1,3H3,(H3,26,27,28,29,30,31)
InChIKeyZLDVMVSJUPHQEQ-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.33
Rot. Bonds8

About 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine

6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 143415232) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID143415232
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESC=C1C(C)CN(C)C1CNc1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C25H31N7/c1-16-15-32(3)22(17(16)2)14-26-25-27-20(11-18-7-5-4-6-8-18)12-23(29-25)28-24-13-21(30-31-24)19-9-10-19/h4-8,12-13,16,19,22H,2,9-11,14-15H2,1,3H3,(H3,26,27,28,29,30,31)
InChIKeyZLDVMVSJUPHQEQ-UHFFFAOYSA-N
XLogP4.33
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone
CID 143415253
2-N-(cyclopropylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 70693804
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-ethylpyrimidin-4-amine
CID 86047710
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
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59758090
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpyrrolidin-3-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59758036
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 68602988
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
2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]ethanol
CID 69234321
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-N-[(3-propan-2-yl-2,3-dihydro-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine;ethane
CID 143702177
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)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
CID 59757969

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine (CID 143415232) is 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine is C=C1C(C)CN(C)C1CNc1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZLDVMVSJUPHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-16-15-32(3)22(17(16)2)14-26-25-27-20(11-18-7-5-4-6-8-18)12-23(29-25)28-24-13-21(30-31-24)19-9-10-19/h4-8,12-13,16,19,22H,2,9-11,14-15H2,1,3H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 429.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143415232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).