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

C24H29N7O3 — CID 90425740

IUPAC1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2nn(C(C)C)c3nccc(Nc4cncnc4)c23)c1
InChIInChI=1S/C24H29N7O3/c1-15(2)31-24-22(21(5-6-28-24)29-17-10-26-14-27-11-17)23(30-31)16-7-19(33-4)9-20(8-16)34-13-18(32)12-25-3/h5-11,14-15,18,25,32H,12-13H2,1-4H3,(H,28,29)
InChIKeyMJCACCBCMQKAOI-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.18
Rot. Bonds10

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

1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90425740) 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[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90425740
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2nn(C(C)C)c3nccc(Nc4cncnc4)c23)c1
InChIInChI=1S/C24H29N7O3/c1-15(2)31-24-22(21(5-6-28-24)29-17-10-26-14-27-11-17)23(30-31)16-7-19(33-4)9-20(8-16)34-13-18(32)12-25-3/h5-11,14-15,18,25,32H,12-13H2,1-4H3,(H,28,29)
InChIKeyMJCACCBCMQKAOI-UHFFFAOYSA-N
XLogP3.18
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90425740) is 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(OC)cc(-c2nn(C(C)C)c3nccc(Nc4cncnc4)c23)c1.
What is the InChIKey of 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MJCACCBCMQKAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-15(2)31-24-22(21(5-6-28-24)29-17-10-26-14-27-11-17)23(30-31)16-7-19(33-4)9-20(8-16)34-13-18(32)12-25-3/h5-11,14-15,18,25,32H,12-13H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol 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 1-[3-methoxy-5-[1-propan-2-yl-4-(pyrimidin-5-ylamino)pyrazolo[3,4-b]pyridin-3-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90425740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).