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

C31H40FN9O — CID 118140508

IUPAC3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
SMILESCN(C)CCN1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3cc(O)cc(N4CCN(C)CC4)c3)c2F)C1
InChIInChI=1S/C31H40FN9O/c1-37(2)11-14-39-9-6-7-23(21-39)34-31-28(32)29(35-30(36-31)26-20-33-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)40-15-12-38(3)13-16-40/h4-5,8,10,17-20,23,42H,6-7,9,11-16,21H2,1-3H3,(H,34,35,36)/t23-/m1/s1
InChIKeyVFRRFGCKNDZMRF-HSZRJFAPSA-N
MW573.72 g/mol
LogP3.49
Rot. Bonds8

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

3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol (PubChem CID 118140508) has the molecular formula C31H40FN9O and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
PubChem CID118140508
Molecular FormulaC31H40FN9O
Molecular Weight573.72 g/mol
Exact Mass573.33
IUPAC Name3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
SMILESCN(C)CCN1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3cc(O)cc(N4CCN(C)CC4)c3)c2F)C1
InChIInChI=1S/C31H40FN9O/c1-37(2)11-14-39-9-6-7-23(21-39)34-31-28(32)29(35-30(36-31)26-20-33-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)40-15-12-38(3)13-16-40/h4-5,8,10,17-20,23,42H,6-7,9,11-16,21H2,1-3H3,(H,34,35,36)/t23-/m1/s1
InChIKeyVFRRFGCKNDZMRF-HSZRJFAPSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol (CID 118140508) is 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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-[[(3R)-1-[2-(dimethylamino)ethyl]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-[[(3R)-1-[2-(dimethylamino)ethyl]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)CCN1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3cc(O)cc(N4CCN(C)CC4)c3)c2F)C1.
What is the InChIKey of 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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 VFRRFGCKNDZMRF-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40FN9O/c1-37(2)11-14-39-9-6-7-23(21-39)34-31-28(32)29(35-30(36-31)26-20-33-41-10-5-4-8-27(26)41)22-17-24(19-25(42)18-22)40-15-12-38(3)13-16-40/h4-5,8,10,17-20,23,42H,6-7,9,11-16,21H2,1-3H3,(H,34,35,36)/t23-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol?
3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]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 118140508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).