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

C23H31F2N5O2 — CID 153216953

IUPAC5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNC(=C/C(=N/CC1CC1)C1[C@H]2CC(N3CCOCC3)C[C@@H]12)c1cnc(N)c(OC(F)F)c1
InChIInChI=1S/C23H31F2N5O2/c24-23(25)32-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-31-6-4-30/h7,10,12-13,15-17,21,23H,1-6,8-9,11,26H2,(H2,27,29)/b18-10?,28-19-/t15?,16-,17+,21?
InChIKeyJJPXLKAQUXKWOA-QMQWXYPMSA-N
MW447.53 g/mol
LogP2.77
Rot. Bonds8

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

5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 153216953) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID153216953
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNC(=C/C(=N/CC1CC1)C1[C@H]2CC(N3CCOCC3)C[C@@H]12)c1cnc(N)c(OC(F)F)c1
InChIInChI=1S/C23H31F2N5O2/c24-23(25)32-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-31-6-4-30/h7,10,12-13,15-17,21,23H,1-6,8-9,11,26H2,(H2,27,29)/b18-10?,28-19-/t15?,16-,17+,21?
InChIKeyJJPXLKAQUXKWOA-QMQWXYPMSA-N
XLogP2.77
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.77
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-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (CID 153216953) is 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-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-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is NC(=C/C(=N/CC1CC1)C1[C@H]2CC(N3CCOCC3)C[C@@H]12)c1cnc(N)c(OC(F)F)c1.
What is the InChIKey of 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is JJPXLKAQUXKWOA-QMQWXYPMSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c24-23(25)32-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-31-6-4-30/h7,10,12-13,15-17,21,23H,1-6,8-9,11,26H2,(H2,27,29)/b18-10?,28-19-/t15?,16-,17+,21?.
What are the key properties of 5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 2.77, 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-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 153216953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).