N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide

C27H38N8O4S2 — CID 98190792

IUPACN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C27H38N8O4S2/c1-19-14-20(2)16-32(15-19)9-5-8-28-22(36)17-34-18-31-25-23(26(34)37)24(21(3)40-25)41(38,39)35-12-10-33(11-13-35)27-29-6-4-7-30-27/h4,6-7,18-20H,5,8-17H2,1-3H3,(H,28,36)/t19-,20-/m1/s1
InChIKeyNUMOSGAERWQTMO-WOJBJXKFSA-N
MW602.79 g/mol
LogP1.55
Rot. Bonds9

About N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 98190792) has the molecular formula C27H38N8O4S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID98190792
Molecular FormulaC27H38N8O4S2
Molecular Weight602.79 g/mol
Exact Mass602.25
IUPAC NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C27H38N8O4S2/c1-19-14-20(2)16-32(15-19)9-5-8-28-22(36)17-34-18-31-25-23(26(34)37)24(21(3)40-25)41(38,39)35-12-10-33(11-13-35)27-29-6-4-7-30-27/h4,6-7,18-20H,5,8-17H2,1-3H3,(H,28,36)/t19-,20-/m1/s1
InChIKeyNUMOSGAERWQTMO-WOJBJXKFSA-N
XLogP1.55
TPSA133.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide (CID 98190792) is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is NUMOSGAERWQTMO-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H38N8O4S2/c1-19-14-20(2)16-32(15-19)9-5-8-28-22(36)17-34-18-31-25-23(26(34)37)24(21(3)40-25)41(38,39)35-12-10-33(11-13-35)27-29-6-4-7-30-27/h4,6-7,18-20H,5,8-17H2,1-3H3,(H,28,36)/t19-,20-/m1/s1.
What are the key properties of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 602.79 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 98190792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).