3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C34H51F4N5 — CID 176712883

IUPAC3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CC(F)C2.CCCc1c(Cc2c(F)c(N)cc(C)c2CCC)nc(CC)nc1N1CCCCC(F)(F)C1
InChIInChI=1S/C26H37F3N4.C8H14FN/c1-5-10-18-17(4)14-21(30)24(27)20(18)15-22-19(11-6-2)25(32-23(7-3)31-22)33-13-9-8-12-26(28,29)16-33;1-8-3-2-4-10(8)6-7(9)5-8/h14H,5-13,15-16,30H2,1-4H3;7H,2-6H2,1H3
InChIKeyFUBGFXVUUITRHO-UHFFFAOYSA-N
MW605.81 g/mol
LogP7.77
Rot. Bonds8

About 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712883) has the molecular formula C34H51F4N5 and a molecular weight of 605.81 g/mol. Its IUPAC name is 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176712883
Molecular FormulaC34H51F4N5
Molecular Weight605.81 g/mol
Exact Mass605.41
IUPAC Name3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CC(F)C2.CCCc1c(Cc2c(F)c(N)cc(C)c2CCC)nc(CC)nc1N1CCCCC(F)(F)C1
InChIInChI=1S/C26H37F3N4.C8H14FN/c1-5-10-18-17(4)14-21(30)24(27)20(18)15-22-19(11-6-2)25(32-23(7-3)31-22)33-13-9-8-12-26(28,29)16-33;1-8-3-2-4-10(8)6-7(9)5-8/h14H,5-13,15-16,30H2,1-4H3;7H,2-6H2,1H3
InChIKeyFUBGFXVUUITRHO-UHFFFAOYSA-N
XLogP7.77
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.81
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-Methylpyrrolidin-1-yl)-6-propylpyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine
CID 68285568
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine
CID 88922831
4-(3-aminopyrrolidin-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine
CID 88922833
2-[[2-(2,5-Dihydropyrimidin-2-yl)-5-fluorophenyl]methyl]-5-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 123288191
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine
CID 155688211
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-4-amine;hydrochloride
CID 162532309
6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine
CID 170090779
30-Fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
CID 170957443
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640774
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640776
2-amino-4'-(azepan-1-yl)-2'-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640899
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712230

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712883) is 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCCc1c(Cc2c(F)c(N)cc(C)c2CCC)nc(CC)nc1N1CCCCC(F)(F)C1.
What is the InChIKey of 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is FUBGFXVUUITRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4.C8H14FN/c1-5-10-18-17(4)14-21(30)24(27)20(18)15-22-19(11-6-2)25(32-23(7-3)31-22)33-13-9-8-12-26(28,29)16-33;1-8-3-2-4-10(8)6-7(9)5-8/h14H,5-13,15-16,30H2,1-4H3;7H,2-6H2,1H3.
What are the key properties of 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 605.81 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,3-difluoroazepan-1-yl)-2-ethyl-5-propylpyrimidin-4-yl]methyl]-2-fluoro-5-methyl-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).