2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

C21H28F2N4O — CID 133405022

IUPAC2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H28F2N4O/c1-21(2,3)20-25-15(13-28-4)9-19(26-20)24-11-14-7-8-27(12-14)16-5-6-17(22)18(23)10-16/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,25,26)
InChIKeyNVBDHHYISKZGQA-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.14
Rot. Bonds6

About 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 133405022) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID133405022
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H28F2N4O/c1-21(2,3)20-25-15(13-28-4)9-19(26-20)24-11-14-7-8-27(12-14)16-5-6-17(22)18(23)10-16/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,25,26)
InChIKeyNVBDHHYISKZGQA-UHFFFAOYSA-N
XLogP4.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine with MolForge

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Related Compounds

2-cyclopropyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 133299085
2-tert-butyl-6-(methoxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-amine
CID 133400878
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 97002523
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
CID 71884720
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
CID 97158257
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
2-tert-butyl-N-(1-cyclopentylpiperidin-4-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133412075
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 75382980
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 97230791

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 133405022) is 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is NVBDHHYISKZGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-21(2,3)20-25-15(13-28-4)9-19(26-20)24-11-14-7-8-27(12-14)16-5-6-17(22)18(23)10-16/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,24,25,26).
What are the key properties of 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 390.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 133405022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).