2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C21H28FN7O — CID 118179283

IUPAC2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIInChI=1S/C21H28FN7O/c1-20(2)7-15(5-6-16(20)30)28-18-13(8-23)10-25-19(29-18)26-11-14-9-24-12-27-17(14)21(3,4)22/h9-10,12,15-16,30H,5-7,11H2,1-4H3,(H2,25,26,28,29)/t15-,16+/m1/s1
InChIKeyDEKYQMDQNZUUEY-CVEARBPZSA-N
MW413.50 g/mol
LogP3.31
Rot. Bonds6

About 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179283) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179283
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIInChI=1S/C21H28FN7O/c1-20(2)7-15(5-6-16(20)30)28-18-13(8-23)10-25-19(29-18)26-11-14-9-24-12-27-17(14)21(3,4)22/h9-10,12,15-16,30H,5-7,11H2,1-4H3,(H2,25,26,28,29)/t15-,16+/m1/s1
InChIKeyDEKYQMDQNZUUEY-CVEARBPZSA-N
XLogP3.31
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 118179283) is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.
What is the InChIKey of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is DEKYQMDQNZUUEY-CVEARBPZSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-20(2)7-15(5-6-16(20)30)28-18-13(8-23)10-25-19(29-18)26-11-14-9-24-12-27-17(14)21(3,4)22/h9-10,12,15-16,30H,5-7,11H2,1-4H3,(H2,25,26,28,29)/t15-,16+/m1/s1.
What are the key properties of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 413.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).