1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol

C30H38N6O4 — CID 123141299

IUPAC1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(OCc2cccnc2)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C30H38N6O4/c1-20(2)36-30-27(17-33-36)29(34-23-6-9-38-10-7-23)14-28(35-30)22-11-25(39-18-21-5-4-8-32-15-21)13-26(12-22)40-19-24(37)16-31-3/h4-5,8,11-15,17,20,23-24,31,37H,6-7,9-10,16,18-19H2,1-3H3,(H,34,35)
InChIKeyHDEQPUTXMZRLIV-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.20
Rot. Bonds12

About 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol (PubChem CID 123141299) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol
PubChem CID123141299
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(OCc2cccnc2)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C30H38N6O4/c1-20(2)36-30-27(17-33-36)29(34-23-6-9-38-10-7-23)14-28(35-30)22-11-25(39-18-21-5-4-8-32-15-21)13-26(12-22)40-19-24(37)16-31-3/h4-5,8,11-15,17,20,23-24,31,37H,6-7,9-10,16,18-19H2,1-3H3,(H,34,35)
InChIKeyHDEQPUTXMZRLIV-UHFFFAOYSA-N
XLogP4.20
TPSA115.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol (CID 123141299) is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol is CNCC(O)COc1cc(OCc2cccnc2)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol?
The InChIKey is HDEQPUTXMZRLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-20(2)36-30-27(17-33-36)29(34-23-6-9-38-10-7-23)14-28(35-30)22-11-25(39-18-21-5-4-8-32-15-21)13-26(12-22)40-19-24(37)16-31-3/h4-5,8,11-15,17,20,23-24,31,37H,6-7,9-10,16,18-19H2,1-3H3,(H,34,35).
What are the key properties of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol has a molecular weight of 546.67 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(pyridin-3-ylmethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 123141299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).