N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid

C23H33N5O6S — CID 175851841

IUPACN-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OCCS(C)(=O)=O)ccn2)nc2c1CCC2.O=CO
InChIInChI=1S/C22H31N5O4S.CH2O2/c1-22(2,3)26-19(28)14-27(4)21-16-7-6-8-17(16)24-20(25-21)18-13-15(9-10-23-18)31-11-12-32(5,29)30;2-1-3/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,26,28);1H,(H,2,3)
InChIKeyPDTXKIUFQGCNHP-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.50
Rot. Bonds8

About N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid

N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid (PubChem CID 175851841) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
PubChem CID175851841
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC NameN-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid
SMILESCN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OCCS(C)(=O)=O)ccn2)nc2c1CCC2.O=CO
InChIInChI=1S/C22H31N5O4S.CH2O2/c1-22(2,3)26-19(28)14-27(4)21-16-7-6-8-17(16)24-20(25-21)18-13-15(9-10-23-18)31-11-12-32(5,29)30;2-1-3/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,26,28);1H,(H,2,3)
InChIKeyPDTXKIUFQGCNHP-UHFFFAOYSA-N
XLogP1.50
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The IUPAC name of N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid (CID 175851841) is N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid is CN(CC(=O)NC(C)(C)C)c1nc(-c2cc(OCCS(C)(=O)=O)ccn2)nc2c1CCC2.O=CO.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
The InChIKey is PDTXKIUFQGCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S.CH2O2/c1-22(2,3)26-19(28)14-27(4)21-16-7-6-8-17(16)24-20(25-21)18-13-15(9-10-23-18)31-11-12-32(5,29)30;2-1-3/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,26,28);1H,(H,2,3).
What are the key properties of N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid?
N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid has a molecular weight of 507.61 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-[4-(2-methylsulfonylethoxy)-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide;formic acid is sourced from PubChem (CID 175851841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).