N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C24H28Cl2N4O2S — CID 59160276

IUPACN-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H28Cl2N4O2S/c25-20-2-1-18(8-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29)
InChIKeyCEBVAWQWWGHKFP-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.16
Rot. Bonds5

About N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160276) has the molecular formula C24H28Cl2N4O2S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160276
Molecular FormulaC24H28Cl2N4O2S
Molecular Weight507.49 g/mol
Exact Mass506.13
IUPAC NameN-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H28Cl2N4O2S/c25-20-2-1-18(8-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29)
InChIKeyCEBVAWQWWGHKFP-UHFFFAOYSA-N
XLogP5.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160276) is N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is CEBVAWQWWGHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2S/c25-20-2-1-18(8-21(20)26)33(31,32)30-4-3-19-22(12-30)28-14-29-23(19)27-13-24-9-15-5-16(10-24)7-17(6-15)11-24/h1-2,8,14-17H,3-7,9-13H2,(H,27,28,29).
What are the key properties of N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 507.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).