3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

C20H26ClN7O — CID 165385615

IUPAC3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCN[C@H]1CC[C@@H](COc2nc(Nc3cn(C4CC(C#N)C4)nc3C)ncc2Cl)C1
InChIInChI=1S/C20H26ClN7O/c1-12-18(10-28(27-12)16-6-14(7-16)8-22)25-20-24-9-17(21)19(26-20)29-11-13-3-4-15(5-13)23-2/h9-10,13-16,23H,3-7,11H2,1-2H3,(H,24,25,26)/t13-,14?,15+,16?/m1/s1
InChIKeyJWSUPJURUVEJEA-CIDNJEQPSA-N
MW415.93 g/mol
LogP3.62
Rot. Bonds7

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

3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385615) has the molecular formula C20H26ClN7O and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385615
Molecular FormulaC20H26ClN7O
Molecular Weight415.93 g/mol
Exact Mass415.19
IUPAC Name3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCN[C@H]1CC[C@@H](COc2nc(Nc3cn(C4CC(C#N)C4)nc3C)ncc2Cl)C1
InChIInChI=1S/C20H26ClN7O/c1-12-18(10-28(27-12)16-6-14(7-16)8-22)25-20-24-9-17(21)19(26-20)29-11-13-3-4-15(5-13)23-2/h9-10,13-16,23H,3-7,11H2,1-2H3,(H,24,25,26)/t13-,14?,15+,16?/m1/s1
InChIKeyJWSUPJURUVEJEA-CIDNJEQPSA-N
XLogP3.62
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385565
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385734
N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
CID 165385838
5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
CID 165385692
5-chloro-N-(1-cyclopropylsulfinyl-3-methylpyrazol-4-yl)-4-methoxypyrimidin-2-amine
CID 126530457
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
CID 165385960
5-chloro-4-methoxy-N-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
CID 69084480
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
5-chloro-4-(cyclopentylmethoxy)-N-ethylpyrimidin-2-amine
CID 80877801
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385615) is 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is CN[C@H]1CC[C@@H](COc2nc(Nc3cn(C4CC(C#N)C4)nc3C)ncc2Cl)C1.
What is the InChIKey of 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is JWSUPJURUVEJEA-CIDNJEQPSA-N. The full InChI is InChI=1S/C20H26ClN7O/c1-12-18(10-28(27-12)16-6-14(7-16)8-22)25-20-24-9-17(21)19(26-20)29-11-13-3-4-15(5-13)23-2/h9-10,13-16,23H,3-7,11H2,1-2H3,(H,24,25,26)/t13-,14?,15+,16?/m1/s1.
What are the key properties of 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 415.93 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).