N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide

C23H29N5O2S — CID 54336348

IUPACN-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
SMILESNc1nc(NCC2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C23H29N5O2S/c24-22-20-8-4-5-9-21(20)27-23(28-22)25-14-17-10-12-18(13-11-17)15-26-31(29,30)16-19-6-2-1-3-7-19/h1-9,17-18,26H,10-16H2,(H3,24,25,27,28)
InChIKeyTVTDMUFGSBYFCB-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.55
Rot. Bonds8

About N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide

N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide (PubChem CID 54336348) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
PubChem CID54336348
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
SMILESNc1nc(NCC2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C23H29N5O2S/c24-22-20-8-4-5-9-21(20)27-23(28-22)25-14-17-10-12-18(13-11-17)15-26-31(29,30)16-19-6-2-1-3-7-19/h1-9,17-18,26H,10-16H2,(H3,24,25,27,28)
InChIKeyTVTDMUFGSBYFCB-UHFFFAOYSA-N
XLogP3.55
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide (CID 54336348) is N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide is Nc1nc(NCC2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is TVTDMUFGSBYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c24-22-20-8-4-5-9-21(20)27-23(28-22)25-14-17-10-12-18(13-11-17)15-26-31(29,30)16-19-6-2-1-3-7-19/h1-9,17-18,26H,10-16H2,(H3,24,25,27,28).
What are the key properties of N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide?
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 439.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 54336348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).