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

C27H37N5O3 — CID 85471771

IUPAC1-[3-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C4CC4)nn(C(C)C)c3n2)c1
InChIInChI=1S/C27H37N5O3/c1-17(2)32-27-25(26(31-32)18-7-8-18)24(29-20-9-11-34-12-10-20)14-23(30-27)19-5-4-6-22(13-19)35-16-21(33)15-28-3/h4-6,13-14,17-18,20-21,28,33H,7-12,15-16H2,1-3H3,(H,29,30)
InChIKeyHXPLVWRLYWLMBF-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.11
Rot. Bonds10

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

1-[3-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471771) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[3-[3-cyclopropyl-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-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471771
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name1-[3-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C4CC4)nn(C(C)C)c3n2)c1
InChIInChI=1S/C27H37N5O3/c1-17(2)32-27-25(26(31-32)18-7-8-18)24(29-20-9-11-34-12-10-20)14-23(30-27)19-5-4-6-22(13-19)35-16-21(33)15-28-3/h4-6,13-14,17-18,20-21,28,33H,7-12,15-16H2,1-3H3,(H,29,30)
InChIKeyHXPLVWRLYWLMBF-UHFFFAOYSA-N
XLogP4.11
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-cyclopropyl-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-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471771) is 1-[3-[3-cyclopropyl-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-[3-cyclopropyl-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-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3c(C4CC4)nn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HXPLVWRLYWLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-17(2)32-27-25(26(31-32)18-7-8-18)24(29-20-9-11-34-12-10-20)14-23(30-27)19-5-4-6-22(13-19)35-16-21(33)15-28-3/h4-6,13-14,17-18,20-21,28,33H,7-12,15-16H2,1-3H3,(H,29,30).
What are the key properties of 1-[3-[3-cyclopropyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[3-cyclopropyl-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 479.63 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-cyclopropyl-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 85471771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).