7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H27N5O3S — CID 59461098

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C27H27N5O3S/c1-4-18-11-17(14-36-18)13-28-26(34)23-12-24(32-25(30-23)9-10-29-32)27(35)31-22-8-7-20-15(2)19(16(3)33)5-6-21(20)22/h5-6,9-12,14,22H,4,7-8,13H2,1-3H3,(H,28,34)(H,31,35)/t22-/m0/s1
InChIKeyVVXFJFRIBGCNQY-QFIPXVFZSA-N
MW501.61 g/mol
LogP4.21
Rot. Bonds7

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461098) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461098
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C27H27N5O3S/c1-4-18-11-17(14-36-18)13-28-26(34)23-12-24(32-25(30-23)9-10-29-32)27(35)31-22-8-7-20-15(2)19(16(3)33)5-6-21(20)22/h5-6,9-12,14,22H,4,7-8,13H2,1-3H3,(H,28,34)(H,31,35)/t22-/m0/s1
InChIKeyVVXFJFRIBGCNQY-QFIPXVFZSA-N
XLogP4.21
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461098) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is VVXFJFRIBGCNQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-4-18-11-17(14-36-18)13-28-26(34)23-12-24(32-25(30-23)9-10-29-32)27(35)31-22-8-7-20-15(2)19(16(3)33)5-6-21(20)22/h5-6,9-12,14,22H,4,7-8,13H2,1-3H3,(H,28,34)(H,31,35)/t22-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-ethylthiophen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).