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

C22H22N6O2 — CID 141483004

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2n1
InChIInChI=1S/C22H22N6O2/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)
InChIKeyFUMMKIJXXCCSOQ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.97
Rot. Bonds7

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

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide (PubChem CID 141483004) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide
PubChem CID141483004
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2n1
InChIInChI=1S/C22H22N6O2/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)
InChIKeyFUMMKIJXXCCSOQ-UHFFFAOYSA-N
XLogP2.97
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]furan-2-carboxamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide (CID 141483004) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide?
The InChIKey is FUMMKIJXXCCSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/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]furan-2-carboxamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]furan-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.97, 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]furan-2-carboxamide is sourced from PubChem (CID 141483004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).