3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

C18H19ClF2N6O — CID 165385565

IUPAC3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1c(Nc2ncc(Cl)c(OCC3CC(F)(F)C3)n2)cnn1C1CC(C#N)C1
InChIInChI=1S/C18H19ClF2N6O/c1-10-15(8-24-27(10)13-2-11(3-13)6-22)25-17-23-7-14(19)16(26-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,25,26)
InChIKeyHUEUPLFVJYEJQR-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.28
Rot. Bonds6

About 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385565) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385565
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC Name3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1c(Nc2ncc(Cl)c(OCC3CC(F)(F)C3)n2)cnn1C1CC(C#N)C1
InChIInChI=1S/C18H19ClF2N6O/c1-10-15(8-24-27(10)13-2-11(3-13)6-22)25-17-23-7-14(19)16(26-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,25,26)
InChIKeyHUEUPLFVJYEJQR-UHFFFAOYSA-N
XLogP4.28
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile with MolForge

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Related Compounds

5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
CID 165385692
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-4-methoxy-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 69281706
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
CID 146606155
5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385734
4-[[2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385742
4-ethoxy-2-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118288974
5-chloro-4-(cyclopentylmethoxy)-N-ethylpyrimidin-2-amine
CID 80877801
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
7-N-(cyclopropylmethyl)-6-fluoro-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrido[2,3-d]pyrimidine-2,7-diamine
CID 162748230
N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]quinazolin-2-amine
CID 166296665

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385565) is 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is Cc1c(Nc2ncc(Cl)c(OCC3CC(F)(F)C3)n2)cnn1C1CC(C#N)C1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is HUEUPLFVJYEJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-10-15(8-24-27(10)13-2-11(3-13)6-22)25-17-23-7-14(19)16(26-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,25,26).
What are the key properties of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 408.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).