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

C22H30N6O2S — CID 59160518

IUPACN-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C22H30N6O2S/c1-27-11-20(26-14-27)31(29,30)28-3-2-18-19(10-28)24-13-25-21(18)23-12-22-7-15-4-16(8-22)6-17(5-15)9-22/h11,13-17H,2-10,12H2,1H3,(H,23,24,25)
InChIKeyHJEJZDUZULKSAE-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.59
Rot. Bonds5

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

N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160518) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160518
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C22H30N6O2S/c1-27-11-20(26-14-27)31(29,30)28-3-2-18-19(10-28)24-13-25-21(18)23-12-22-7-15-4-16(8-22)6-17(5-15)9-22/h11,13-17H,2-10,12H2,1H3,(H,23,24,25)
InChIKeyHJEJZDUZULKSAE-UHFFFAOYSA-N
XLogP2.59
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160518) is N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(C5)C3)C4)C2)c1.
What is the InChIKey of N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is HJEJZDUZULKSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-27-11-20(26-14-27)31(29,30)28-3-2-18-19(10-28)24-13-25-21(18)23-12-22-7-15-4-16(8-22)6-17(5-15)9-22/h11,13-17H,2-10,12H2,1H3,(H,23,24,25).
What are the key properties of N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 442.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-(1-methylimidazol-4-yl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).