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

C23H30ClN5O3 — CID 85472165

IUPAC1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C23H30ClN5O3/c1-14(2)29-23-20(11-26-29)22(27-17-4-5-31-12-17)9-21(28-23)15-6-16(24)8-19(7-15)32-13-18(30)10-25-3/h6-9,11,14,17-18,25,30H,4-5,10,12-13H2,1-3H3,(H,27,28)
InChIKeyFQSUVIBSYCKATO-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.49
Rot. Bonds9

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

1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472165) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472165
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C23H30ClN5O3/c1-14(2)29-23-20(11-26-29)22(27-17-4-5-31-12-17)9-21(28-23)15-6-16(24)8-19(7-15)32-13-18(30)10-25-3/h6-9,11,14,17-18,25,30H,4-5,10,12-13H2,1-3H3,(H,27,28)
InChIKeyFQSUVIBSYCKATO-UHFFFAOYSA-N
XLogP3.49
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472165) is 1-[3-chloro-5-[4-(oxolan-3-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-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOC3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FQSUVIBSYCKATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-14(2)29-23-20(11-26-29)22(27-17-4-5-31-12-17)9-21(28-23)15-6-16(24)8-19(7-15)32-13-18(30)10-25-3/h6-9,11,14,17-18,25,30H,4-5,10,12-13H2,1-3H3,(H,27,28).
What are the key properties of 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 459.98 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(oxolan-3-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).