3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol

C25H28N6O2 — CID 134505337

IUPAC3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
SMILESNc1ncc(-c2cc(C3[C@H]4CN(CCCO)C[C@@H]34)nc(C3CC3)n2)cc1Oc1ccccn1
InChIInChI=1S/C25H28N6O2/c26-24-21(33-22-4-1-2-7-27-22)10-16(12-28-24)19-11-20(30-25(29-19)15-5-6-15)23-17-13-31(8-3-9-32)14-18(17)23/h1-2,4,7,10-12,15,17-18,23,32H,3,5-6,8-9,13-14H2,(H2,26,28)/t17-,18+,23?
InChIKeyWTVWLKQVOKMDDU-NHJWOMDBSA-N
MW444.54 g/mol
LogP3.21
Rot. Bonds8

About 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol

3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol (PubChem CID 134505337) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
PubChem CID134505337
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
SMILESNc1ncc(-c2cc(C3[C@H]4CN(CCCO)C[C@@H]34)nc(C3CC3)n2)cc1Oc1ccccn1
InChIInChI=1S/C25H28N6O2/c26-24-21(33-22-4-1-2-7-27-22)10-16(12-28-24)19-11-20(30-25(29-19)15-5-6-15)23-17-13-31(8-3-9-32)14-18(17)23/h1-2,4,7,10-12,15,17-18,23,32H,3,5-6,8-9,13-14H2,(H2,26,28)/t17-,18+,23?
InChIKeyWTVWLKQVOKMDDU-NHJWOMDBSA-N
XLogP3.21
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The IUPAC name of 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol (CID 134505337) is 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol is Nc1ncc(-c2cc(C3[C@H]4CN(CCCO)C[C@@H]34)nc(C3CC3)n2)cc1Oc1ccccn1.
What is the InChIKey of 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The InChIKey is WTVWLKQVOKMDDU-NHJWOMDBSA-N. The full InChI is InChI=1S/C25H28N6O2/c26-24-21(33-22-4-1-2-7-27-22)10-16(12-28-24)19-11-20(30-25(29-19)15-5-6-15)23-17-13-31(8-3-9-32)14-18(17)23/h1-2,4,7,10-12,15,17-18,23,32H,3,5-6,8-9,13-14H2,(H2,26,28)/t17-,18+,23?.
What are the key properties of 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6-[6-(6-amino-5-pyridin-2-yloxy-3-pyridinyl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol is sourced from PubChem (CID 134505337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).