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

C28H26N6O — CID 141482998

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2n1
InChIInChI=1S/C28H26N6O/c29-26-24-16-23(11-12-25(24)33-28(30)34-26)32-17-19-7-5-18(6-8-19)13-14-31-27(35)22-10-9-20-3-1-2-4-21(20)15-22/h1-12,15-16,32H,13-14,17H2,(H,31,35)(H4,29,30,33,34)
InChIKeyLRPYJQVTZQEERT-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.53
Rot. Bonds7

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

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide (PubChem CID 141482998) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide
PubChem CID141482998
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2n1
InChIInChI=1S/C28H26N6O/c29-26-24-16-23(11-12-25(24)33-28(30)34-26)32-17-19-7-5-18(6-8-19)13-14-31-27(35)22-10-9-20-3-1-2-4-21(20)15-22/h1-12,15-16,32H,13-14,17H2,(H,31,35)(H4,29,30,33,34)
InChIKeyLRPYJQVTZQEERT-UHFFFAOYSA-N
XLogP4.53
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.53
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]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide (CID 141482998) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide?
The InChIKey is LRPYJQVTZQEERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c29-26-24-16-23(11-12-25(24)33-28(30)34-26)32-17-19-7-5-18(6-8-19)13-14-31-27(35)22-10-9-20-3-1-2-4-21(20)15-22/h1-12,15-16,32H,13-14,17H2,(H,31,35)(H4,29,30,33,34).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]naphthalene-2-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 4.53, 7 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]naphthalene-2-carboxamide is sourced from PubChem (CID 141482998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).