3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

C21H29FN6O2 — CID 123564339

IUPAC3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILES[H]/N=C(\c1cc(N2CCN(CCCO)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H29FN6O2/c1-14(2)30-19-10-15(17(23)11-16(19)22)21(24)18-12-20(26-13-25-18)28-7-5-27(6-8-28)4-3-9-29/h10-14,24,29H,3-9,23H2,1-2H3/b24-21-
InChIKeyISPIBRAMUINRPG-FLFQWRMESA-N
MW416.50 g/mol
LogP1.91
Rot. Bonds8

About 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (PubChem CID 123564339) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
PubChem CID123564339
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILES[H]/N=C(\c1cc(N2CCN(CCCO)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H29FN6O2/c1-14(2)30-19-10-15(17(23)11-16(19)22)21(24)18-12-20(26-13-25-18)28-7-5-27(6-8-28)4-3-9-29/h10-14,24,29H,3-9,23H2,1-2H3/b24-21-
InChIKeyISPIBRAMUINRPG-FLFQWRMESA-N
XLogP1.91
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
2-[4-[6-(5-amino-2-propan-2-yloxypyridine-4-carboximidoyl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 139566251
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 144694428
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
2-[4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 123190556
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (CID 123564339) is 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is [H]/N=C(\c1cc(N2CCN(CCCO)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The InChIKey is ISPIBRAMUINRPG-FLFQWRMESA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-14(2)30-19-10-15(17(23)11-16(19)22)21(24)18-12-20(26-13-25-18)28-7-5-27(6-8-28)4-3-9-29/h10-14,24,29H,3-9,23H2,1-2H3/b24-21-.
What are the key properties of 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol has a molecular weight of 416.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 123564339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).