2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine

C16H23F2N5S — CID 129044782

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1c(NC2CSC2)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C16H23F2N5S/c1-15(2,3)14-21-12(20-10-7-24-8-10)11(6-19)13(22-14)23-5-4-16(17,18)9-23/h6,10,19H,4-5,7-9H2,1-3H3,(H,20,21,22)/b19-6+
InChIKeyMEHLOJVWTGMLPK-KPSZGOFPSA-N
MW355.46 g/mol
LogP3.14
Rot. Bonds4

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine (PubChem CID 129044782) has the molecular formula C16H23F2N5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine
PubChem CID129044782
Molecular FormulaC16H23F2N5S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1c(NC2CSC2)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C16H23F2N5S/c1-15(2,3)14-21-12(20-10-7-24-8-10)11(6-19)13(22-14)23-5-4-16(17,18)9-23/h6,10,19H,4-5,7-9H2,1-3H3,(H,20,21,22)/b19-6+
InChIKeyMEHLOJVWTGMLPK-KPSZGOFPSA-N
XLogP3.14
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933
3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]thietane 1,1-dioxide
CID 71575855
2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol
CID 71576353
3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]thiolane 1,1-dioxide
CID 71575907
5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576109
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
2-tert-butyl-6-(4,4-dimethylpiperidin-1-yl)-N,5-dimethylpyrimidin-4-amine
CID 80983639
5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576496
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
CID 71575750

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine (CID 129044782) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine is [H]/N=C/c1c(NC2CSC2)nc(C(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine?
The InChIKey is MEHLOJVWTGMLPK-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H23F2N5S/c1-15(2,3)14-21-12(20-10-7-24-8-10)11(6-19)13(22-14)23-5-4-16(17,18)9-23/h6,10,19H,4-5,7-9H2,1-3H3,(H,20,21,22)/b19-6+.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine has a molecular weight of 355.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 129044782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).