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

C24H23FN6O — CID 141482996

IUPACN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccccc4F)cc3)ccc2n1
InChIInChI=1S/C24H23FN6O/c25-20-4-2-1-3-18(20)23(32)28-12-11-15-5-7-16(8-6-15)14-29-17-9-10-21-19(13-17)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31)
InChIKeyWTNGTBSPPXOGNX-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.52
Rot. Bonds7

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

N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide (PubChem CID 141482996) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
PubChem CID141482996
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
SMILESNc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccccc4F)cc3)ccc2n1
InChIInChI=1S/C24H23FN6O/c25-20-4-2-1-3-18(20)23(32)28-12-11-15-5-7-16(8-6-15)14-29-17-9-10-21-19(13-17)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31)
InChIKeyWTNGTBSPPXOGNX-UHFFFAOYSA-N
XLogP3.52
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.52
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]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide (CID 141482996) is N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccccc4F)cc3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?
The InChIKey is WTNGTBSPPXOGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c25-20-4-2-1-3-18(20)23(32)28-12-11-15-5-7-16(8-6-15)14-29-17-9-10-21-19(13-17)22(26)31-24(27)30-21/h1-10,13,29H,11-12,14H2,(H,28,32)(H4,26,27,30,31).
What are the key properties of N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide has a molecular weight of 430.49 g/mol, XLogP of 3.52, 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]-2-fluorobenzamide is sourced from PubChem (CID 141482996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).