3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide

C36H43N7O2 — CID 134138945

IUPAC3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C36H43N7O2/c44-33(19-25-42-21-7-1-8-22-42)37-27-15-17-28(18-16-27)38-35-30-12-4-6-14-32(30)40-36(41-35)29-11-3-5-13-31(29)39-34(45)20-26-43-23-9-2-10-24-43/h3-6,11-18H,1-2,7-10,19-26H2,(H,37,44)(H,39,45)(H,38,40,41)
InChIKeyIFWMXIFJFKNTJO-UHFFFAOYSA-N
MW605.79 g/mol
LogP6.67
Rot. Bonds11

About 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide

3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide (PubChem CID 134138945) has the molecular formula C36H43N7O2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide
PubChem CID134138945
Molecular FormulaC36H43N7O2
Molecular Weight605.79 g/mol
Exact Mass605.35
IUPAC Name3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C36H43N7O2/c44-33(19-25-42-21-7-1-8-22-42)37-27-15-17-28(18-16-27)38-35-30-12-4-6-14-32(30)40-36(41-35)29-11-3-5-13-31(29)39-34(45)20-26-43-23-9-2-10-24-43/h3-6,11-18H,1-2,7-10,19-26H2,(H,37,44)(H,39,45)(H,38,40,41)
InChIKeyIFWMXIFJFKNTJO-UHFFFAOYSA-N
XLogP6.67
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide (CID 134138945) is 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide is O=C(CCN1CCCCC1)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCCCC3)nc3ccccc23)cc1.
What is the InChIKey of 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The InChIKey is IFWMXIFJFKNTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O2/c44-33(19-25-42-21-7-1-8-22-42)37-27-15-17-28(18-16-27)38-35-30-12-4-6-14-32(30)40-36(41-35)29-11-3-5-13-31(29)39-34(45)20-26-43-23-9-2-10-24-43/h3-6,11-18H,1-2,7-10,19-26H2,(H,37,44)(H,39,45)(H,38,40,41).
What are the key properties of 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide has a molecular weight of 605.79 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-N-[4-[[2-[2-(3-piperidin-1-ylpropanoylamino)phenyl]quinazolin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 134138945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).