4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide

C23H22N6O — CID 91490062

IUPAC4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide
SMILESNCc1ccc(Nc2cccc(CCc3ncnc4c(C(N)=O)cccc34)c2)nc1
InChIInChI=1S/C23H22N6O/c24-12-16-8-10-21(26-13-16)29-17-4-1-3-15(11-17)7-9-20-18-5-2-6-19(23(25)30)22(18)28-14-27-20/h1-6,8,10-11,13-14H,7,9,12,24H2,(H2,25,30)(H,26,29)
InChIKeyCKGHRPONSIOLHE-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.11
Rot. Bonds7

About 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide

4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide (PubChem CID 91490062) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide
PubChem CID91490062
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide
SMILESNCc1ccc(Nc2cccc(CCc3ncnc4c(C(N)=O)cccc34)c2)nc1
InChIInChI=1S/C23H22N6O/c24-12-16-8-10-21(26-13-16)29-17-4-1-3-15(11-17)7-9-20-18-5-2-6-19(23(25)30)22(18)28-14-27-20/h1-6,8,10-11,13-14H,7,9,12,24H2,(H2,25,30)(H,26,29)
InChIKeyCKGHRPONSIOLHE-UHFFFAOYSA-N
XLogP3.11
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide?
The IUPAC name of 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide (CID 91490062) is 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide is NCc1ccc(Nc2cccc(CCc3ncnc4c(C(N)=O)cccc34)c2)nc1.
What is the InChIKey of 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide?
The InChIKey is CKGHRPONSIOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-12-16-8-10-21(26-13-16)29-17-4-1-3-15(11-17)7-9-20-18-5-2-6-19(23(25)30)22(18)28-14-27-20/h1-6,8,10-11,13-14H,7,9,12,24H2,(H2,25,30)(H,26,29).
What are the key properties of 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide?
4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[5-(aminomethyl)-2-pyridinyl]amino]phenyl]ethyl]quinazoline-8-carboxamide is sourced from PubChem (CID 91490062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).