4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

C18H19F2N5O3 — CID 10363028

IUPAC4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(C=O)CC2)nc1N
InChIInChI=1S/C18H19F2N5O3/c1-28-13-3-2-12(19)15(20)14(13)16(27)11-8-22-18(24-17(11)21)23-10-4-6-25(9-26)7-5-10/h2-3,8-10H,4-7H2,1H3,(H3,21,22,23,24)
InChIKeyXKPCTOXMAQFWEX-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.61
Rot. Bonds6

About 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (PubChem CID 10363028) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
PubChem CID10363028
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(C=O)CC2)nc1N
InChIInChI=1S/C18H19F2N5O3/c1-28-13-3-2-12(19)15(20)14(13)16(27)11-8-22-18(24-17(11)21)23-10-4-6-25(9-26)7-5-10/h2-3,8-10H,4-7H2,1H3,(H3,21,22,23,24)
InChIKeyXKPCTOXMAQFWEX-UHFFFAOYSA-N
XLogP1.61
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 21070492
3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
CID 21070514
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
[4-amino-2-[[1-[3-[[(2R)-1-hydroxybutan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58777606
[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 159957586
4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 21070380
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (CID 10363028) is 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(C=O)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is XKPCTOXMAQFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-28-13-3-2-12(19)15(20)14(13)16(27)11-8-22-18(24-17(11)21)23-10-4-6-25(9-26)7-5-10/h2-3,8-10H,4-7H2,1H3,(H3,21,22,23,24).
What are the key properties of 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 391.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 10363028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).