(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol

C19H22FN5O2 — CID 130414241

IUPAC(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C19H22FN5O2/c1-19(3-4-19)27-16-6-12(14(21)7-13(16)20)18(22)15-8-17(24-10-23-15)25-5-2-11(26)9-25/h6-8,10-11,22,26H,2-5,9,21H2,1H3/b22-18-/t11-/m1/s1
InChIKeyJSKFTLXOZGUQJT-NAMFZTAQSA-N
MW371.42 g/mol
LogP2.12
Rot. Bonds5

About (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 130414241) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID130414241
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C19H22FN5O2/c1-19(3-4-19)27-16-6-12(14(21)7-13(16)20)18(22)15-8-17(24-10-23-15)25-5-2-11(26)9-25/h6-8,10-11,22,26H,2-5,9,21H2,1H3/b22-18-/t11-/m1/s1
InChIKeyJSKFTLXOZGUQJT-NAMFZTAQSA-N
XLogP2.12
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 130414241) is (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol is [H]/N=C(\c1cc(N2CC[C@@H](O)C2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is JSKFTLXOZGUQJT-NAMFZTAQSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-19(3-4-19)27-16-6-12(14(21)7-13(16)20)18(22)15-8-17(24-10-23-15)25-5-2-11(26)9-25/h6-8,10-11,22,26H,2-5,9,21H2,1H3/b22-18-/t11-/m1/s1.
What are the key properties of (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 371.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130414241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).