4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile

C19H25N7O — CID 118162200

IUPAC4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1
InChIInChI=1S/C19H25N7O/c1-11(2)16-13(7-21-10-24-16)9-23-18-22-8-12(6-20)17(26-18)25-14-5-15(27)19(14,3)4/h7-8,10-11,14-15,27H,5,9H2,1-4H3,(H2,22,23,25,26)/t14-,15+/m0/s1
InChIKeyPAWJPLNFMSWVGC-LSDHHAIUSA-N
MW367.46 g/mol
LogP2.45
Rot. Bonds6

About 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile

4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 118162200) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID118162200
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1
InChIInChI=1S/C19H25N7O/c1-11(2)16-13(7-21-10-24-16)9-23-18-22-8-12(6-20)17(26-18)25-14-5-15(27)19(14,3)4/h7-8,10-11,14-15,27H,5,9H2,1-4H3,(H2,22,23,25,26)/t14-,15+/m0/s1
InChIKeyPAWJPLNFMSWVGC-LSDHHAIUSA-N
XLogP2.45
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179287
1-[1-[[1-(2-Amino-4-methylpyrimidin-5-yl)ethylamino]methyl]cyclopropyl]-2-methylpropan-1-ol
CID 138014540
(1S,3R)-3-(2-((4-Isopropylpyrimidin-5-yl)methylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)-2,2-dimethylcyclobutanol
CID 118162201
cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 118162202
(1S,3R)-3-((2-(((4-(2-Fluoropropan-2-yl)pyrimidin-5-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-2,2-dimethylcyclobutanol
CID 118162241
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179283
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179293
2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179302
2-[[4-(2-Fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118179309
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179335
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179341

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile (CID 118162200) is 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile is CC(C)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1.
What is the InChIKey of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PAWJPLNFMSWVGC-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H25N7O/c1-11(2)16-13(7-21-10-24-16)9-23-18-22-8-12(6-20)17(26-18)25-14-5-15(27)19(14,3)4/h7-8,10-11,14-15,27H,5,9H2,1-4H3,(H2,22,23,25,26)/t14-,15+/m0/s1.
What are the key properties of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile?
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 367.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118162200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).