2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

C18H20FN7O3 — CID 69150423

IUPAC2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C18H20FN7O3/c1-10(2)29-16-8-15(24-25-16)22-17-14(26(27)28)9-20-18(23-17)21-11(3)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H3,20,21,22,23,24,25)/t11-/m0/s1
InChIKeyPDLICZYYJPORSP-NSHDSACASA-N
MW401.40 g/mol
LogP3.95
Rot. Bonds8

About 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 69150423) has the molecular formula C18H20FN7O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID69150423
Molecular FormulaC18H20FN7O3
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C18H20FN7O3/c1-10(2)29-16-8-15(24-25-16)22-17-14(26(27)28)9-20-18(23-17)21-11(3)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H3,20,21,22,23,24,25)/t11-/m0/s1
InChIKeyPDLICZYYJPORSP-NSHDSACASA-N
XLogP3.95
TPSA130.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol
CID 11978342
5,6-dichloro-3-nitro-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridin-2-amine
CID 86620621
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 91230883
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 25174222
(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol
CID 69150463
N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
CID 67460428
3-fluoro-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridine-2,6-diamine
CID 175767533
(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68898915
(2R)-2-[[6-[(3-ethoxy-1H-pyrazol-5-yl)amino]-5-nitro-2-pyridinyl]amino]-2-(5-fluoro-2-pyridinyl)ethanol
CID 68736639
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2[N+](=O)[O-])[nH]n1.
What is the InChIKey of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is PDLICZYYJPORSP-NSHDSACASA-N. The full InChI is InChI=1S/C18H20FN7O3/c1-10(2)29-16-8-15(24-25-16)22-17-14(26(27)28)9-20-18(23-17)21-11(3)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H3,20,21,22,23,24,25)/t11-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 401.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69150423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).