[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol

C21H26FN5O2 — CID 123204632

IUPAC[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol
SMILES[H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H26FN5O2/c1-20(4-5-20)29-14-2-3-16(23)15(10-14)19(24)17-11-18(26-13-25-17)27-8-6-21(22,12-28)7-9-27/h2-3,10-11,13,24,28H,4-9,12,23H2,1H3/b24-19-
InChIKeyVREKNICIKLWWGB-CLCOLTQESA-N
MW399.47 g/mol
LogP2.71
Rot. Bonds6

About [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol

[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 123204632) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol
PubChem CID123204632
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol
SMILES[H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H26FN5O2/c1-20(4-5-20)29-14-2-3-16(23)15(10-14)19(24)17-11-18(26-13-25-17)27-8-6-21(22,12-28)7-9-27/h2-3,10-11,13,24,28H,4-9,12,23H2,1H3/b24-19-
InChIKeyVREKNICIKLWWGB-CLCOLTQESA-N
XLogP2.71
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.71
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'}

Analyze [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol?
The IUPAC name of [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol (CID 123204632) is [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol is [H]/N=C(\c1cc(N2CCC(F)(CO)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol?
The InChIKey is VREKNICIKLWWGB-CLCOLTQESA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-20(4-5-20)29-14-2-3-16(23)15(10-14)19(24)17-11-18(26-13-25-17)27-8-6-21(22,12-28)7-9-27/h2-3,10-11,13,24,28H,4-9,12,23H2,1H3/b24-19-.
What are the key properties of [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol?
[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 399.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 123204632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).