N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide

C26H28N6O — CID 141482983

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1
InChIInChI=1S/C26H28N6O/c27-25-22-16-21(11-12-23(22)31-26(28)32-25)30-17-20-8-6-19(7-9-20)14-15-29-24(33)13-10-18-4-2-1-3-5-18/h1-9,11-12,16,30H,10,13-15,17H2,(H,29,33)(H4,27,28,31,32)
InChIKeyNTPMHEPJBYJWRX-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.70
Rot. Bonds9

About N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide (PubChem CID 141482983) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide
PubChem CID141482983
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1
InChIInChI=1S/C26H28N6O/c27-25-22-16-21(11-12-23(22)31-26(28)32-25)30-17-20-8-6-19(7-9-20)14-15-29-24(33)13-10-18-4-2-1-3-5-18/h1-9,11-12,16,30H,10,13-15,17H2,(H,29,33)(H4,27,28,31,32)
InChIKeyNTPMHEPJBYJWRX-UHFFFAOYSA-N
XLogP3.70
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide (CID 141482983) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide?
The InChIKey is NTPMHEPJBYJWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c27-25-22-16-21(11-12-23(22)31-26(28)32-25)30-17-20-8-6-19(7-9-20)14-15-29-24(33)13-10-18-4-2-1-3-5-18/h1-9,11-12,16,30H,10,13-15,17H2,(H,29,33)(H4,27,28,31,32).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide has a molecular weight of 440.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 141482983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).