5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C15H16FN7O — CID 140943478

IUPAC5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2nc(OC)c3c(F)c[nH]c3n2)c(C)n1
InChIInChI=1S/C15H16FN7O/c1-8-10(7-23(22-8)15(2,3)17-4)19-14-20-12-11(9(16)6-18-12)13(21-14)24-5/h6-7H,1-3,5H3,(H2,18,19,20,21)
InChIKeyHPANBQBLPOEDAV-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.97
Rot. Bonds4

About 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 140943478) has the molecular formula C15H16FN7O and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID140943478
Molecular FormulaC15H16FN7O
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2nc(OC)c3c(F)c[nH]c3n2)c(C)n1
InChIInChI=1S/C15H16FN7O/c1-8-10(7-23(22-8)15(2,3)17-4)19-14-20-12-11(9(16)6-18-12)13(21-14)24-5/h6-7H,1-3,5H3,(H2,18,19,20,21)
InChIKeyHPANBQBLPOEDAV-UHFFFAOYSA-N
XLogP2.97
TPSA85.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-cyclopropyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 135374392
3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
CID 165385960
4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385610
N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
CID 165385838
1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
CID 165385851
2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 140943572
2-[4-[[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 140943584
5-chloro-4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 140943507
5-chloro-4-methoxy-N-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
CID 69084480
N-[1-(4-aminophenyl)-3-methylpyrazol-4-yl]-5-chloro-4-methoxypyrimidin-2-amine
CID 69281716
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
5-chloro-N-(1-cyclopropylsulfinyl-3-methylpyrazol-4-yl)-4-methoxypyrimidin-2-amine
CID 126530457

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 140943478) is 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is [C-]#[N+]C(C)(C)n1cc(Nc2nc(OC)c3c(F)c[nH]c3n2)c(C)n1.
What is the InChIKey of 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HPANBQBLPOEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN7O/c1-8-10(7-23(22-8)15(2,3)17-4)19-14-20-12-11(9(16)6-18-12)13(21-14)24-5/h6-7H,1-3,5H3,(H2,18,19,20,21).
What are the key properties of 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 329.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 140943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).