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

C25H35N5O4 — CID 85473449

IUPAC1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C25H35N5O4/c1-16(2)30-25-22(14-27-30)24(28-18-5-7-33-8-6-18)12-23(29-25)17-9-20(32-4)11-21(10-17)34-15-19(31)13-26-3/h9-12,14,16,18-19,26,31H,5-8,13,15H2,1-4H3,(H,28,29)
InChIKeyJCAQZKKQDPJIAP-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.24
Rot. Bonds10

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

1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85473449) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85473449
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C25H35N5O4/c1-16(2)30-25-22(14-27-30)24(28-18-5-7-33-8-6-18)12-23(29-25)17-9-20(32-4)11-21(10-17)34-15-19(31)13-26-3/h9-12,14,16,18-19,26,31H,5-8,13,15H2,1-4H3,(H,28,29)
InChIKeyJCAQZKKQDPJIAP-UHFFFAOYSA-N
XLogP3.24
TPSA102.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85473449) is 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(OC)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JCAQZKKQDPJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-16(2)30-25-22(14-27-30)24(28-18-5-7-33-8-6-18)12-23(29-25)17-9-20(32-4)11-21(10-17)34-15-19(31)13-26-3/h9-12,14,16,18-19,26,31H,5-8,13,15H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 469.59 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85473449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).