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

C22H22N6OS — CID 141482984

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
InChIInChI=1S/C22H22N6OS/c23-20-17-12-16(7-8-18(17)27-22(24)28-20)26-13-15-5-3-14(4-6-15)9-10-25-21(29)19-2-1-11-30-19/h1-8,11-12,26H,9-10,13H2,(H,25,29)(H4,23,24,27,28)
InChIKeyMDEUUGNJBMNJFX-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.44
Rot. Bonds7

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

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 141482984) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID141482984
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
InChIInChI=1S/C22H22N6OS/c23-20-17-12-16(7-8-18(17)27-22(24)28-20)26-13-15-5-3-14(4-6-15)9-10-25-21(29)19-2-1-11-30-19/h1-8,11-12,26H,9-10,13H2,(H,25,29)(H4,23,24,27,28)
InChIKeyMDEUUGNJBMNJFX-UHFFFAOYSA-N
XLogP3.44
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)-4-methylquinolin-6-yl]thiophene-2-carboxamide
CID 5186884
7-Methyl-2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-quinoline-3-carbonitrile
CID 24747069
N-[2-Amino-5-(2-thienyl)phenyl]-2-(1-piperazinyl)-6-quinolinecarboxamide
CID 72374405
N-[3-(11H-indolo[3,2-c]quinolin-6-ylamino)propyl]thiophene-2-carboxamide
CID 90676210
(1r,4r)-4-(((4-(Benzo[b]thiophen-3-yl)-6-(benzylamino)pyrimidin-2-yl)amino)methyl)cyclohexanecarboxamide
CID 101910777
N-[3-[(5-methylindolo[2,3-b]quinolin-11-yl)amino]propyl]thiophene-2-carboxamide
CID 136244898
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3-fluorobenzamide
CID 141482985
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 141482986
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-phenylacetamide
CID 141482990
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-4-fluorobenzamide
CID 141482993
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
CID 141482996
N-(7-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)thiophene-2-carboxamide
CID 1984427

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide (CID 141482984) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is MDEUUGNJBMNJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c23-20-17-12-16(7-8-18(17)27-22(24)28-20)26-13-15-5-3-14(4-6-15)9-10-25-21(29)19-2-1-11-30-19/h1-8,11-12,26H,9-10,13H2,(H,25,29)(H4,23,24,27,28).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 141482984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).