3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide

C14H21F2N5O — CID 136536244

IUPAC3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide
SMILESCNc1cc(N2CCCC2CNC(=O)CC(C)(F)F)ncn1
InChIInChI=1S/C14H21F2N5O/c1-14(15,16)7-13(22)18-8-10-4-3-5-21(10)12-6-11(17-2)19-9-20-12/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,22)(H,17,19,20)
InChIKeyXGKPFGFEYYEVEH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.65
Rot. Bonds6

About 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide

3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide (PubChem CID 136536244) has the molecular formula C14H21F2N5O and a molecular weight of 313.35 g/mol. Its IUPAC name is 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide
PubChem CID136536244
Molecular FormulaC14H21F2N5O
Molecular Weight313.35 g/mol
Exact Mass313.17
IUPAC Name3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide
SMILESCNc1cc(N2CCCC2CNC(=O)CC(C)(F)F)ncn1
InChIInChI=1S/C14H21F2N5O/c1-14(15,16)7-13(22)18-8-10-4-3-5-21(10)12-6-11(17-2)19-9-20-12/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,22)(H,17,19,20)
InChIKeyXGKPFGFEYYEVEH-UHFFFAOYSA-N
XLogP1.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004296
N,N-dimethyl-6-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]pyridine-3-carboxamide
CID 146087317
6-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]pyridazine-3-carboxamide
CID 146089677
6-methyl-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)pyridazin-3-amine
CID 146088252
3-imidazol-1-yl-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]cyclobutane-1-carboxamide
CID 166277590
6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 136517302
6-[(2S)-2-ethylpiperidin-1-yl]-N-methylpyrimidin-4-amine
CID 129372140
N-methyl-4-[[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]methyl]benzamide
CID 119126315
N-methyl-6-[2-[(thian-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 119124051
(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
CID 95764406
(2R)-2-[[(2S)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
CID 100838473

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide?
The IUPAC name of 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide (CID 136536244) is 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide.
What is the SMILES notation for 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide?
The canonical SMILES for 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide is CNc1cc(N2CCCC2CNC(=O)CC(C)(F)F)ncn1.
What is the InChIKey of 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide?
The InChIKey is XGKPFGFEYYEVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O/c1-14(15,16)7-13(22)18-8-10-4-3-5-21(10)12-6-11(17-2)19-9-20-12/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,22)(H,17,19,20).
What are the key properties of 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide?
3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide has a molecular weight of 313.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide is sourced from PubChem (CID 136536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).