2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

C18H18FN7O2 — CID 91230883

IUPAC2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ncc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H18FN7O2/c1-10(11-4-6-13(19)7-5-11)21-17-15(26(27)28)9-20-18(23-17)22-16-8-14(24-25-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,20,21,22,23,24,25)/t10-/m0/s1
InChIKeyQSWRYDFWZWLJKK-JTQLQIEISA-N
MW383.39 g/mol
LogP4.04
Rot. Bonds7

About 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 91230883) has the molecular formula C18H18FN7O2 and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID91230883
Molecular FormulaC18H18FN7O2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ncc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H18FN7O2/c1-10(11-4-6-13(19)7-5-11)21-17-15(26(27)28)9-20-18(23-17)22-16-8-14(24-25-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,20,21,22,23,24,25)/t10-/m0/s1
InChIKeyQSWRYDFWZWLJKK-JTQLQIEISA-N
XLogP4.04
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 91611148
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,6-diamine
CID 77294915
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,4-diamine
CID 67478852
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
CID 67478765
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
CID 86620610
7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
CID 68898803
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
CID 66589160
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine
CID 86613147
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 69150423
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 69285772
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4,5-triamine
CID 67478872
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 68602988

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 91230883) is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ncc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QSWRYDFWZWLJKK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18FN7O2/c1-10(11-4-6-13(19)7-5-11)21-17-15(26(27)28)9-20-18(23-17)22-16-8-14(24-25-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,20,21,22,23,24,25)/t10-/m0/s1.
What are the key properties of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 383.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 91230883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).