N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide

C32H31N5O2S — CID 44817010

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1
InChIInChI=1S/C32H31N5O2S/c38-40(39,28-16-15-26-13-7-8-14-27(26)21-28)36-31-29-23-37(22-25-11-5-2-6-12-25)20-18-30(29)34-32(35-31)33-19-17-24-9-3-1-4-10-24/h1-16,21H,17-20,22-23H2,(H2,33,34,35,36)
InChIKeyMAEKBOFLYVOEBZ-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.64
Rot. Bonds9

About N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide (PubChem CID 44817010) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide
PubChem CID44817010
Molecular FormulaC32H31N5O2S
Molecular Weight549.70 g/mol
Exact Mass549.22
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1
InChIInChI=1S/C32H31N5O2S/c38-40(39,28-16-15-26-13-7-8-14-27(26)21-28)36-31-29-23-37(22-25-11-5-2-6-12-25)20-18-30(29)34-32(35-31)33-19-17-24-9-3-1-4-10-24/h1-16,21H,17-20,22-23H2,(H2,33,34,35,36)
InChIKeyMAEKBOFLYVOEBZ-UHFFFAOYSA-N
XLogP5.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

Cgp71683A
CID 9849276
Cgp-71683a free base
CID 5312114
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 54141274
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide;hydrochloride
CID 56668433
Naphthalene-1-sulfonic acid [6-(4-amino-quinazolin-2-ylamino)-hexyl]-amide
CID 9955360
Naphthalene-1-sulfonic acid {4-[(4-amino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-methyl-amide
CID 44271442
4-Methyl-N-[4-(4-phenylamino-quinazolin-2-ylamino)-cyclohexylmethyl]-benzenesulfonamide
CID 44271478
Naphthalene-1-sulfonic acid 4-[(4-amino-quinazolin-2-ylamino)-methyl]-benzylamide
CID 44271484
Naphthalene-1-sulfonic acid [4-(4-amino-quinazolin-2-ylamino)-cyclohexylmethyl]-amide
CID 44271565
Naphthalene-1-sulfonic acid [8-(4-amino-quinazolin-2-ylamino)-octyl]-amide
CID 44271592
Naphthalene-1-sulfonic acid [7-(4-amino-quinazolin-2-ylamino)-heptyl]-amide
CID 44271637
5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)pyrimidine-2,4-diamine
CID 44409946

Frequently Asked Questions

What is the IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide (CID 44817010) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide is O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide?
The InChIKey is MAEKBOFLYVOEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c38-40(39,28-16-15-26-13-7-8-14-27(26)21-28)36-31-29-23-37(22-25-11-5-2-6-12-25)20-18-30(29)34-32(35-31)33-19-17-24-9-3-1-4-10-24/h1-16,21H,17-20,22-23H2,(H2,33,34,35,36).
What are the key properties of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide has a molecular weight of 549.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 44817010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).