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

C20H26FN7O — CID 118179341

IUPAC2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](CO)C2(C)C)n1
InChIInChI=1S/C20H26FN7O/c1-19(2)14(10-29)5-15(19)27-17-12(6-22)8-24-18(28-17)25-9-13-7-23-11-26-16(13)20(3,4)21/h7-8,11,14-15,29H,5,9-10H2,1-4H3,(H2,24,25,27,28)/t14-,15-/m0/s1
InChIKeyFQJRITPAANOXSF-GJZGRUSLSA-N
MW399.47 g/mol
LogP2.77
Rot. Bonds7

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

2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179341) 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-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179341
Molecular FormulaC20H26FN7O
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](CO)C2(C)C)n1
InChIInChI=1S/C20H26FN7O/c1-19(2)14(10-29)5-15(19)27-17-12(6-22)8-24-18(28-17)25-9-13-7-23-11-26-16(13)20(3,4)21/h7-8,11,14-15,29H,5,9-10H2,1-4H3,(H2,24,25,27,28)/t14-,15-/m0/s1
InChIKeyFQJRITPAANOXSF-GJZGRUSLSA-N
XLogP2.77
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (CID 118179341) is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](CO)C2(C)C)n1.
What is the InChIKey of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FQJRITPAANOXSF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-19(2)14(10-29)5-15(19)27-17-12(6-22)8-24-18(28-17)25-9-13-7-23-11-26-16(13)20(3,4)21/h7-8,11,14-15,29H,5,9-10H2,1-4H3,(H2,24,25,27,28)/t14-,15-/m0/s1.
What are the key properties of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 399.47 g/mol, XLogP of 2.77, 7 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-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).