5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C21H22Cl2F2N6O2 — CID 154931427

IUPAC5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4C(C3)C4(Cl)Cl)n2)cc1OC(F)F
InChIInChI=1S/C21H22Cl2F2N6O2/c22-21(23)13-7-30(8-14(13)21)20-28-15(10-3-16(33-19(24)25)18(26)27-5-10)4-17(29-20)31-6-12-2-1-11(31)9-32-12/h3-5,11-14,19H,1-2,6-9H2,(H2,26,27)/t11-,12-,13?,14?/m0/s1
InChIKeyONHGOHXNIBCDDP-FEPKRQSRSA-N
MW499.35 g/mol
LogP3.33
Rot. Bonds5

About 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 154931427) has the molecular formula C21H22Cl2F2N6O2 and a molecular weight of 499.35 g/mol. Its IUPAC name is 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID154931427
Molecular FormulaC21H22Cl2F2N6O2
Molecular Weight499.35 g/mol
Exact Mass498.11
IUPAC Name5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4C(C3)C4(Cl)Cl)n2)cc1OC(F)F
InChIInChI=1S/C21H22Cl2F2N6O2/c22-21(23)13-7-30(8-14(13)21)20-28-15(10-3-16(33-19(24)25)18(26)27-5-10)4-17(29-20)31-6-12-2-1-11(31)9-32-12/h3-5,11-14,19H,1-2,6-9H2,(H2,26,27)/t11-,12-,13?,14?/m0/s1
InChIKeyONHGOHXNIBCDDP-FEPKRQSRSA-N
XLogP3.33
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 154931427) is 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4C(C3)C4(Cl)Cl)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is ONHGOHXNIBCDDP-FEPKRQSRSA-N. The full InChI is InChI=1S/C21H22Cl2F2N6O2/c22-21(23)13-7-30(8-14(13)21)20-28-15(10-3-16(33-19(24)25)18(26)27-5-10)4-17(29-20)31-6-12-2-1-11(31)9-32-12/h3-5,11-14,19H,1-2,6-9H2,(H2,26,27)/t11-,12-,13?,14?/m0/s1.
What are the key properties of 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 499.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 154931427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).