2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

C20H26FN7O — CID 118179309

IUPAC2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC1(O)CCC(Nc2nc(NCc3cncnc3C(C)(C)F)ncc2C#N)CC1
InChIInChI=1S/C20H26FN7O/c1-19(2,21)16-14(9-23-12-26-16)11-25-18-24-10-13(8-22)17(28-18)27-15-4-6-20(3,29)7-5-15/h9-10,12,15,29H,4-7,11H2,1-3H3,(H2,24,25,27,28)
InChIKeyBXWWYNQMVSWMPL-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.06
Rot. Bonds6

About 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 118179309) has the molecular formula C20H26FN7O and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID118179309
Molecular FormulaC20H26FN7O
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC1(O)CCC(Nc2nc(NCc3cncnc3C(C)(C)F)ncc2C#N)CC1
InChIInChI=1S/C20H26FN7O/c1-19(2,21)16-14(9-23-12-26-16)11-25-18-24-10-13(8-22)17(28-18)27-15-4-6-20(3,29)7-5-15/h9-10,12,15,29H,4-7,11H2,1-3H3,(H2,24,25,27,28)
InChIKeyBXWWYNQMVSWMPL-UHFFFAOYSA-N
XLogP3.06
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.06
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-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (CID 118179309) is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is CC1(O)CCC(Nc2nc(NCc3cncnc3C(C)(C)F)ncc2C#N)CC1.
What is the InChIKey of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is BXWWYNQMVSWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-19(2,21)16-14(9-23-12-26-16)11-25-18-24-10-13(8-22)17(28-18)27-15-4-6-20(3,29)7-5-15/h9-10,12,15,29H,4-7,11H2,1-3H3,(H2,24,25,27,28).
What are the key properties of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 399.47 g/mol, XLogP of 3.06, 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-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).