3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol

C31H40FN9O — CID 118140510

IUPAC3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
SMILESCN(C)CCN(c1nc(-c2cnn3ccccc23)nc(-c2cc(O)cc(N3CCN(C)CC3)c2)c1F)[C@@H]1CCCNC1
InChIInChI=1S/C31H40FN9O/c1-37(2)11-16-40(23-7-6-9-33-20-23)31-28(32)29(35-30(36-31)26-21-34-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)39-14-12-38(3)13-15-39/h4-5,8,10,17-19,21,23,33,42H,6-7,9,11-16,20H2,1-3H3/t23-/m1/s1
InChIKeyLVUOFJCOIJJMKF-HSZRJFAPSA-N
MW573.72 g/mol
LogP3.17
Rot. Bonds8

About 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol

3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol (PubChem CID 118140510) has the molecular formula C31H40FN9O and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol.

Molecular Properties

Compound Name3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
PubChem CID118140510
Molecular FormulaC31H40FN9O
Molecular Weight573.72 g/mol
Exact Mass573.33
IUPAC Name3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
SMILESCN(C)CCN(c1nc(-c2cnn3ccccc23)nc(-c2cc(O)cc(N3CCN(C)CC3)c2)c1F)[C@@H]1CCCNC1
InChIInChI=1S/C31H40FN9O/c1-37(2)11-16-40(23-7-6-9-33-20-23)31-28(32)29(35-30(36-31)26-21-34-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)39-14-12-38(3)13-15-39/h4-5,8,10,17-19,21,23,33,42H,6-7,9,11-16,20H2,1-3H3/t23-/m1/s1
InChIKeyLVUOFJCOIJJMKF-HSZRJFAPSA-N
XLogP3.17
TPSA88.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol?
The IUPAC name of 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol (CID 118140510) is 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol.
What is the SMILES notation for 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol?
The canonical SMILES for 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol is CN(C)CCN(c1nc(-c2cnn3ccccc23)nc(-c2cc(O)cc(N3CCN(C)CC3)c2)c1F)[C@@H]1CCCNC1.
What is the InChIKey of 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol?
The InChIKey is LVUOFJCOIJJMKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40FN9O/c1-37(2)11-16-40(23-7-6-9-33-20-23)31-28(32)29(35-30(36-31)26-21-34-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)39-14-12-38(3)13-15-39/h4-5,8,10,17-19,21,23,33,42H,6-7,9,11-16,20H2,1-3H3/t23-/m1/s1.
What are the key properties of 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol?
3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol has a molecular weight of 573.72 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol is sourced from PubChem (CID 118140510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).