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

C16H18FN9O3 — CID 86649283

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)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)c3ncc(F)cn3)ncc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H18FN9O3/c1-8(2)29-13-4-12(24-25-13)22-15-11(26(27)28)7-20-16(23-15)21-9(3)14-18-5-10(17)6-19-14/h4-9H,1-3H3,(H3,20,21,22,23,24,25)/t9-/m0/s1
InChIKeyJJCCQZUHLOMWBC-VIFPVBQESA-N
MW403.38 g/mol
LogP2.74
Rot. Bonds8

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

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 86649283) has the molecular formula C16H18FN9O3 and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID86649283
Molecular FormulaC16H18FN9O3
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)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)c3ncc(F)cn3)ncc2[N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H18FN9O3/c1-8(2)29-13-4-12(24-25-13)22-15-11(26(27)28)7-20-16(23-15)21-9(3)14-18-5-10(17)6-19-14/h4-9H,1-3H3,(H3,20,21,22,23,24,25)/t9-/m0/s1
InChIKeyJJCCQZUHLOMWBC-VIFPVBQESA-N
XLogP2.74
TPSA156.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 86649283) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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)c3ncc(F)cn3)ncc2[N+](=O)[O-])[nH]n1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is JJCCQZUHLOMWBC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18FN9O3/c1-8(2)29-13-4-12(24-25-13)22-15-11(26(27)28)7-20-16(23-15)21-9(3)14-18-5-10(17)6-19-14/h4-9H,1-3H3,(H3,20,21,22,23,24,25)/t9-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 403.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 86649283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).