4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide

C22H27N7O — CID 177371800

IUPAC4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide
SMILESNCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)cc1
InChIInChI=1S/C22H27N7O/c23-14-16-1-4-18(5-2-16)28-21-19-6-3-17(13-20(19)26-15-27-21)22(30)25-9-12-29-10-7-24-8-11-29/h1-6,13,15,24H,7-12,14,23H2,(H,25,30)(H,26,27,28)
InChIKeyPMWDIWBXSWHSCI-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.47
Rot. Bonds7

About 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide

4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide (PubChem CID 177371800) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide
PubChem CID177371800
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide
SMILESNCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)cc1
InChIInChI=1S/C22H27N7O/c23-14-16-1-4-18(5-2-16)28-21-19-6-3-17(13-20(19)26-15-27-21)22(30)25-9-12-29-10-7-24-8-11-29/h1-6,13,15,24H,7-12,14,23H2,(H,25,30)(H,26,27,28)
InChIKeyPMWDIWBXSWHSCI-UHFFFAOYSA-N
XLogP1.47
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide?
The IUPAC name of 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide (CID 177371800) is 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide?
The canonical SMILES for 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide is NCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)cc1.
What is the InChIKey of 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide?
The InChIKey is PMWDIWBXSWHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c23-14-16-1-4-18(5-2-16)28-21-19-6-3-17(13-20(19)26-15-27-21)22(30)25-9-12-29-10-7-24-8-11-29/h1-6,13,15,24H,7-12,14,23H2,(H,25,30)(H,26,27,28).
What are the key properties of 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide?
4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)anilino]-N-(2-piperazin-1-ylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 177371800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).