4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C12H14FN7 — CID 145336760

IUPAC4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(Nc2nc(NF)c3cc[nH]c3n2)cn1
InChIInChI=1S/C12H14FN7/c1-7(2)20-6-8(5-15-20)16-12-17-10-9(3-4-14-10)11(18-12)19-13/h3-7H,1-2H3,(H3,14,16,17,18,19)
InChIKeyNOUFAFAQHNWQKV-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.78
Rot. Bonds4

About 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 145336760) has the molecular formula C12H14FN7 and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID145336760
Molecular FormulaC12H14FN7
Molecular Weight275.29 g/mol
Exact Mass275.13
IUPAC Name4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(Nc2nc(NF)c3cc[nH]c3n2)cn1
InChIInChI=1S/C12H14FN7/c1-7(2)20-6-8(5-15-20)16-12-17-10-9(3-4-14-10)11(18-12)19-13/h3-7H,1-2H3,(H3,14,16,17,18,19)
InChIKeyNOUFAFAQHNWQKV-UHFFFAOYSA-N
XLogP2.78
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethylcyclopropane;4-N-methyl-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336730
2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244964
4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244987
4-N-(1-cyclopropylethyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244990
1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155166055
4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266631
4-N-(cyclopropylmethyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129276038
4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-N-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266663
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
CID 163492644
N-(1H-indol-4-ylmethyl)-1-propan-2-ylpyrazol-4-amine
CID 62999793
4-N-[(1R)-1-cyclopropylethyl]-2-N-(2-propan-2-yltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266633
[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 145336822

Frequently Asked Questions

What is the IUPAC name of 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 145336760) is 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(C)n1cc(Nc2nc(NF)c3cc[nH]c3n2)cn1.
What is the InChIKey of 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is NOUFAFAQHNWQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN7/c1-7(2)20-6-8(5-15-20)16-12-17-10-9(3-4-14-10)11(18-12)19-13/h3-7H,1-2H3,(H3,14,16,17,18,19).
What are the key properties of 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 275.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 145336760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).