5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine

C19H23ClFN7O — CID 165385734

IUPAC5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C1CC(n2cc(Nc3ncc(Cl)c(OCC4CCNCC4F)n3)c(C)n2)C1
InChIInChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-5-13(6-14)22-2)25-19-24-7-15(20)18(26-19)29-10-12-3-4-23-8-16(12)21/h7,9,12-14,16,23H,3-6,8,10H2,1H3,(H,24,25,26)
InChIKeyZNCCNSQJAUVPQE-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.33
Rot. Bonds6

About 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine

5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine (PubChem CID 165385734) has the molecular formula C19H23ClFN7O and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
PubChem CID165385734
Molecular FormulaC19H23ClFN7O
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C1CC(n2cc(Nc3ncc(Cl)c(OCC4CCNCC4F)n3)c(C)n2)C1
InChIInChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-5-13(6-14)22-2)25-19-24-7-15(20)18(26-19)29-10-12-3-4-23-8-16(12)21/h7,9,12-14,16,23H,3-6,8,10H2,1H3,(H,24,25,26)
InChIKeyZNCCNSQJAUVPQE-UHFFFAOYSA-N
XLogP3.33
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385615
5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
CID 165385692
1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
CID 165385851
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
5-chloro-N-(1-cyclopropylsulfinyl-3-methylpyrazol-4-yl)-4-methoxypyrimidin-2-amine
CID 126530457
1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155270021
3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385565
3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
CID 165385960
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162163885
4-[3-[[5-chloro-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
CID 155270562

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine (CID 165385734) is 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine is [C-]#[N+]C1CC(n2cc(Nc3ncc(Cl)c(OCC4CCNCC4F)n3)c(C)n2)C1.
What is the InChIKey of 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is ZNCCNSQJAUVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-5-13(6-14)22-2)25-19-24-7-15(20)18(26-19)29-10-12-3-4-23-8-16(12)21/h7,9,12-14,16,23H,3-6,8,10H2,1H3,(H,24,25,26).
What are the key properties of 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 419.89 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165385734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).