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

C19H24FN7O — CID 118179335

IUPAC2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1
InChIInChI=1S/C19H24FN7O/c1-18(2)13(5-14(18)28)26-16-11(6-21)8-23-17(27-16)24-9-12-7-22-10-25-15(12)19(3,4)20/h7-8,10,13-14,28H,5,9H2,1-4H3,(H2,23,24,26,27)/t13-,14+/m0/s1
InChIKeyLOOCBXNRYHTANC-UONOGXRCSA-N
MW385.45 g/mol
LogP2.53
Rot. Bonds6

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

2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179335) has the molecular formula C19H24FN7O and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179335
Molecular FormulaC19H24FN7O
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC Name2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1
InChIInChI=1S/C19H24FN7O/c1-18(2)13(5-14(18)28)26-16-11(6-21)8-23-17(27-16)24-9-12-7-22-10-25-15(12)19(3,4)20/h7-8,10,13-14,28H,5,9H2,1-4H3,(H2,23,24,26,27)/t13-,14+/m0/s1
InChIKeyLOOCBXNRYHTANC-UONOGXRCSA-N
XLogP2.53
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.53
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-[[(1S,3R)-3-hydroxy-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-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (CID 118179335) is 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-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-hydroxy-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-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@H]2C[C@@H](O)C2(C)C)n1.
What is the InChIKey of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is LOOCBXNRYHTANC-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24FN7O/c1-18(2)13(5-14(18)28)26-16-11(6-21)8-23-17(27-16)24-9-12-7-22-10-25-15(12)19(3,4)20/h7-8,10,13-14,28H,5,9H2,1-4H3,(H2,23,24,26,27)/t13-,14+/m0/s1.
What are the key properties of 2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 385.45 g/mol, XLogP of 2.53, 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-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).