5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

C24H35F2N5O2 — CID 144866041

IUPAC5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1[C@H]2CC(N3CCOC[C@@H]3C)C[C@@H]12
InChIInChI=1S/C24H35F2N5O2/c1-4-13(2)30-20(10-19(27)15-7-21(33-24(25)26)23(28)29-11-15)22-17-8-16(9-18(17)22)31-5-6-32-12-14(31)3/h7,10-11,13-14,16-18,22,24H,4-6,8-9,12,27H2,1-3H3,(H2,28,29)/b19-10?,30-20-/t13?,14-,16?,17-,18+,22?/m0/s1
InChIKeyZPAYWDSJMCHRGD-PQDQQXTDSA-N
MW463.57 g/mol
LogP3.55
Rot. Bonds8

About 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 144866041) has the molecular formula C24H35F2N5O2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID144866041
Molecular FormulaC24H35F2N5O2
Molecular Weight463.57 g/mol
Exact Mass463.28
IUPAC Name5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1[C@H]2CC(N3CCOC[C@@H]3C)C[C@@H]12
InChIInChI=1S/C24H35F2N5O2/c1-4-13(2)30-20(10-19(27)15-7-21(33-24(25)26)23(28)29-11-15)22-17-8-16(9-18(17)22)31-5-6-32-12-14(31)3/h7,10-11,13-14,16-18,22,24H,4-6,8-9,12,27H2,1-3H3,(H2,28,29)/b19-10?,30-20-/t13?,14-,16?,17-,18+,22?/m0/s1
InChIKeyZPAYWDSJMCHRGD-PQDQQXTDSA-N
XLogP3.55
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (CID 144866041) is 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is CCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1[C@H]2CC(N3CCOC[C@@H]3C)C[C@@H]12.
What is the InChIKey of 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is ZPAYWDSJMCHRGD-PQDQQXTDSA-N. The full InChI is InChI=1S/C24H35F2N5O2/c1-4-13(2)30-20(10-19(27)15-7-21(33-24(25)26)23(28)29-11-15)22-17-8-16(9-18(17)22)31-5-6-32-12-14(31)3/h7,10-11,13-14,16-18,22,24H,4-6,8-9,12,27H2,1-3H3,(H2,28,29)/b19-10?,30-20-/t13?,14-,16?,17-,18+,22?/m0/s1.
What are the key properties of 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 463.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 144866041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).