(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine

C20H25FN6O — CID 130414269

IUPAC(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine
SMILES[H]/N=C(\c1cc(N2C[C@H](N)C[C@@H]2C)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C20H25FN6O/c1-11-5-12(22)9-27(11)18-8-16(25-10-26-18)19(24)13-6-17(14(21)7-15(13)23)28-20(2)3-4-20/h6-8,10-12,24H,3-5,9,22-23H2,1-2H3/b24-19-/t11-,12+/m0/s1
InChIKeyGLAIQEURGYTLDC-QZPOYMNQSA-N
MW384.46 g/mol
LogP2.47
Rot. Bonds5

About (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine

(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine (PubChem CID 130414269) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine
PubChem CID130414269
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine
SMILES[H]/N=C(\c1cc(N2C[C@H](N)C[C@@H]2C)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C20H25FN6O/c1-11-5-12(22)9-27(11)18-8-16(25-10-26-18)19(24)13-6-17(14(21)7-15(13)23)28-20(2)3-4-20/h6-8,10-12,24H,3-5,9,22-23H2,1-2H3/b24-19-/t11-,12+/m0/s1
InChIKeyGLAIQEURGYTLDC-QZPOYMNQSA-N
XLogP2.47
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 144694890
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 130414099

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine?
The IUPAC name of (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine (CID 130414269) is (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine?
The canonical SMILES for (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine is [H]/N=C(\c1cc(N2C[C@H](N)C[C@@H]2C)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine?
The InChIKey is GLAIQEURGYTLDC-QZPOYMNQSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-11-5-12(22)9-27(11)18-8-16(25-10-26-18)19(24)13-6-17(14(21)7-15(13)23)28-20(2)3-4-20/h6-8,10-12,24H,3-5,9,22-23H2,1-2H3/b24-19-/t11-,12+/m0/s1.
What are the key properties of (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine?
(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine has a molecular weight of 384.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 130414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).