KRETUXQDGRFQKZ-UHFFFAOYSA-N

Name: KRETUXQDGRFQKZ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₄H₂₉N₇O₃ — CID 85472166

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

SMILESCNCC(O)COc1cc(OC)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1

InChIInChI=1S/C24H29N7O3/c1-15(2)31-24-21(12-28-31)23(29-17-9-26-14-27-10-17)8-22(30-24)16-5-19(33-4)7-20(6-16)34-13-18(32)11-25-3/h5-10,12,14-15,18,25,32H,11,13H2,1-4H3,(H,29,30)

InChIKeyKRETUXQDGRFQKZ-UHFFFAOYSA-N

MW463.54 g/mol

LogP3.18

Rot. Bonds10

About KRETUXQDGRFQKZ-UHFFFAOYSA-N

KRETUXQDGRFQKZ-UHFFFAOYSA-N (PubChem CID 85472166) has the molecular formula C₂₄H₂₉N₇O₃ and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name	KRETUXQDGRFQKZ-UHFFFAOYSA-N
PubChem CID	85472166
Molecular Formula	C₂₄H₂₉N₇O₃
Molecular Weight	463.54 g/mol
Exact Mass	463.23
IUPAC Name	1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES	CNCC(O)COc1cc(OC)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1
InChI	InChI=1S/C24H29N7O3/c1-15(2)31-24-21(12-28-31)23(29-17-9-26-14-27-10-17)8-22(30-24)16-5-19(33-4)7-20(6-16)34-13-18(32)11-25-3/h5-10,12,14-15,18,25,32H,11,13H2,1-4H3,(H,29,30)
InChIKey	KRETUXQDGRFQKZ-UHFFFAOYSA-N
XLogP	3.18
TPSA	119.24 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of KRETUXQDGRFQKZ-UHFFFAOYSA-N?

The IUPAC name of KRETUXQDGRFQKZ-UHFFFAOYSA-N (CID 85472166) is 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for KRETUXQDGRFQKZ-UHFFFAOYSA-N?

The canonical SMILES for KRETUXQDGRFQKZ-UHFFFAOYSA-N is CNCC(O)COc1cc(OC)cc(-c2cc(Nc3cncnc3)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of KRETUXQDGRFQKZ-UHFFFAOYSA-N?

The InChIKey is KRETUXQDGRFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-15(2)31-24-21(12-28-31)23(29-17-9-26-14-27-10-17)8-22(30-24)16-5-19(33-4)7-20(6-16)34-13-18(32)11-25-3/h5-10,12,14-15,18,25,32H,11,13H2,1-4H3,(H,29,30).

What are the key properties of KRETUXQDGRFQKZ-UHFFFAOYSA-N?

KRETUXQDGRFQKZ-UHFFFAOYSA-N has a molecular weight of 463.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for KRETUXQDGRFQKZ-UHFFFAOYSA-N is sourced from PubChem (CID 85472166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 85472166 — identifiers, structure, computed properties (public domain)

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