2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide

C18H30N6O3S — CID 125024170

IUPAC2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(C)=O)C3)nc2NC)C1
InChIInChI=1S/C18H30N6O3S/c1-5-23(6-2)28(26,27)24-10-8-15-16(12-24)20-17(21-18(15)19-4)14-7-9-22(11-14)13(3)25/h14H,5-12H2,1-4H3,(H,19,20,21)/t14-/m1/s1
InChIKeyZDMPCJHSRQWESU-CQSZACIVSA-N
MW410.54 g/mol
LogP0.80
Rot. Bonds6

About 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide

2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide (PubChem CID 125024170) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide.

Molecular Properties

Compound Name2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide
PubChem CID125024170
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(C)=O)C3)nc2NC)C1
InChIInChI=1S/C18H30N6O3S/c1-5-23(6-2)28(26,27)24-10-8-15-16(12-24)20-17(21-18(15)19-4)14-7-9-22(11-14)13(3)25/h14H,5-12H2,1-4H3,(H,19,20,21)/t14-/m1/s1
InChIKeyZDMPCJHSRQWESU-CQSZACIVSA-N
XLogP0.80
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide?
The IUPAC name of 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide (CID 125024170) is 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide.
What is the SMILES notation for 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide?
The canonical SMILES for 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide is CCN(CC)S(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(C)=O)C3)nc2NC)C1.
What is the InChIKey of 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide?
The InChIKey is ZDMPCJHSRQWESU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-5-23(6-2)28(26,27)24-10-8-15-16(12-24)20-17(21-18(15)19-4)14-7-9-22(11-14)13(3)25/h14H,5-12H2,1-4H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide?
2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-acetylpyrrolidin-3-yl]-N,N-diethyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-sulfonamide is sourced from PubChem (CID 125024170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).