4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

C15H23F2N5O2 — CID 154795425

IUPAC4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1CCOCCC1(F)F
InChIInChI=1S/C15H23F2N5O2/c1-23-11-9-22(13-2-5-19-14(18)21-13)8-10(11)20-12-3-6-24-7-4-15(12,16)17/h2,5,10-12,20H,3-4,6-9H2,1H3,(H2,18,19,21)/t10-,11+,12?/m0/s1
InChIKeyUEPIFVWDYIUUFY-WIKAKEFZSA-N
MW343.38 g/mol
LogP0.67
Rot. Bonds4

About 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 154795425) has the molecular formula C15H23F2N5O2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
PubChem CID154795425
Molecular FormulaC15H23F2N5O2
Molecular Weight343.38 g/mol
Exact Mass343.18
IUPAC Name4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1CCOCCC1(F)F
InChIInChI=1S/C15H23F2N5O2/c1-23-11-9-22(13-2-5-19-14(18)21-13)8-10(11)20-12-3-6-24-7-4-15(12,16)17/h2,5,10-12,20H,3-4,6-9H2,1H3,(H2,18,19,21)/t10-,11+,12?/m0/s1
InChIKeyUEPIFVWDYIUUFY-WIKAKEFZSA-N
XLogP0.67
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[(3R)-3-Aminopyrrolidin-1-yl]-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 58227346
[(2S,4S)-4-methoxy-1-(pyrimidin-4-yl)pyrrolidin-2-yl]methanamine dihydrochloride
CID 139023976
rac-4-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 145874812
rac-4-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine dihydrochloride
CID 145909717
rac-(3R,4R)-N3-(2-methylpyrimidin-4-yl)oxane-3,4-diamine dihydrochloride
CID 165604794
2-methyl-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine
CID 128564520
1-ethyl-3-[(3R,4R)-3-(pyrimidin-4-ylamino)oxan-4-yl]urea
CID 138013425
4-N-(4-morpholin-4-yloxolan-3-yl)pyrimidine-2,4-diamine
CID 171359529
N-[(3S)-1-[2-(oxan-4-yloxy)ethyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171359554
N-[[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 141212443
4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 145909718
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 171558704

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (CID 154795425) is 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is CO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC1CCOCCC1(F)F.
What is the InChIKey of 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The InChIKey is UEPIFVWDYIUUFY-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H23F2N5O2/c1-23-11-9-22(13-2-5-19-14(18)21-13)8-10(11)20-12-3-6-24-7-4-15(12,16)17/h2,5,10-12,20H,3-4,6-9H2,1H3,(H2,18,19,21)/t10-,11+,12?/m0/s1.
What are the key properties of 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 343.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 154795425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).