2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C23H34FN7O2 — CID 69485036

IUPAC2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CN(c1cccc(OCF)c1)c1nc(N)nc(NCC2CCOCC2)n1
InChIInChI=1S/C23H34FN7O2/c1-2-30-10-4-6-19(30)15-31(18-5-3-7-20(13-18)33-16-24)23-28-21(25)27-22(29-23)26-14-17-8-11-32-12-9-17/h3,5,7,13,17,19H,2,4,6,8-12,14-16H2,1H3,(H3,25,26,27,28,29)
InChIKeyFTHRYMFQKRMETP-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.22
Rot. Bonds10

About 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69485036) has the molecular formula C23H34FN7O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69485036
Molecular FormulaC23H34FN7O2
Molecular Weight459.57 g/mol
Exact Mass459.28
IUPAC Name2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CN(c1cccc(OCF)c1)c1nc(N)nc(NCC2CCOCC2)n1
InChIInChI=1S/C23H34FN7O2/c1-2-30-10-4-6-19(30)15-31(18-5-3-7-20(13-18)33-16-24)23-28-21(25)27-22(29-23)26-14-17-8-11-32-12-9-17/h3,5,7,13,17,19H,2,4,6,8-12,14-16H2,1H3,(H3,25,26,27,28,29)
InChIKeyFTHRYMFQKRMETP-UHFFFAOYSA-N
XLogP3.22
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 69485036) is 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CN(c1cccc(OCF)c1)c1nc(N)nc(NCC2CCOCC2)n1.
What is the InChIKey of 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FTHRYMFQKRMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O2/c1-2-30-10-4-6-19(30)15-31(18-5-3-7-20(13-18)33-16-24)23-28-21(25)27-22(29-23)26-14-17-8-11-32-12-9-17/h3,5,7,13,17,19H,2,4,6,8-12,14-16H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 459.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69485036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).