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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Related Compounds

N-[6-[3-(aminomethyl)anilino]pyrimidin-4-yl]hydroxylamine
CID 174299502
6-[3-(aminomethyl)anilino]pyridine-3-sulfonamide
CID 63767785
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140576324
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762648
CID 89044301
CID 89044301
2-[3-[[6-(aminomethyl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 145223554
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
3-(aminomethyl)-N-[3-(aminomethyl)phenyl]aniline
CID 174680323
[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
CID 175246362
ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate
CID 66763795
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390

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).