N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine

C22H40F2N4 — CID 145012106

IUPACN-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
SMILESCC(C)(F)C1CCC(C2CCCN2C2NCNC(NCC3CCC3)C2F)CC1
InChIInChI=1S/C22H40F2N4/c1-22(2,24)17-10-8-16(9-11-17)18-7-4-12-28(18)21-19(23)20(26-14-27-21)25-13-15-5-3-6-15/h15-21,25-27H,3-14H2,1-2H3
InChIKeyGOQUXRLYJCBWNE-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.54
Rot. Bonds6

About N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine

N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine (PubChem CID 145012106) has the molecular formula C22H40F2N4 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
PubChem CID145012106
Molecular FormulaC22H40F2N4
Molecular Weight398.59 g/mol
Exact Mass398.32
IUPAC NameN-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
SMILESCC(C)(F)C1CCC(C2CCCN2C2NCNC(NCC3CCC3)C2F)CC1
InChIInChI=1S/C22H40F2N4/c1-22(2,24)17-10-8-16(9-11-17)18-7-4-12-28(18)21-19(23)20(26-14-27-21)25-13-15-5-3-6-15/h15-21,25-27H,3-14H2,1-2H3
InChIKeyGOQUXRLYJCBWNE-UHFFFAOYSA-N
XLogP3.54
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine?
The IUPAC name of N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine (CID 145012106) is N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine.
What is the SMILES notation for N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine?
The canonical SMILES for N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine is CC(C)(F)C1CCC(C2CCCN2C2NCNC(NCC3CCC3)C2F)CC1.
What is the InChIKey of N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine?
The InChIKey is GOQUXRLYJCBWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2N4/c1-22(2,24)17-10-8-16(9-11-17)18-7-4-12-28(18)21-19(23)20(26-14-27-21)25-13-15-5-3-6-15/h15-21,25-27H,3-14H2,1-2H3.
What are the key properties of N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine?
N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine has a molecular weight of 398.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine is sourced from PubChem (CID 145012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).