N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide

C67H52N12O6S3 — CID 91113823

IUPACN-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
SMILESCC(C)CCC(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(CC=Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(=O)NC(CC#Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(N)=O
InChIInChI=1S/C67H52N12O6S3/c1-41(2)24-25-59(80)76(47-18-7-17-46(37-47)54-28-31-71-66-50(40-74-79(54)66)62(83)58-23-10-34-88-58)55(20-6-14-43-12-4-16-45(36-43)53-27-30-70-65-49(39-73-78(53)65)61(82)57-22-9-33-87-57)67(85)75-51(63(68)84)19-5-13-42-11-3-15-44(35-42)52-26-29-69-64-48(38-72-77(52)64)60(81)56-21-8-32-86-56/h3-4,6-12,14-18,21-23,26-41,51,55H,19-20,24-25H2,1-2H3,(H2,68,84)(H,75,85)
InChIKeyXZKKNUWIIIDRJA-UHFFFAOYSA-N
MW1217.43 g/mol
LogP11.35
Rot. Bonds21

About N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide

N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide (PubChem CID 91113823) has the molecular formula C67H52N12O6S3 and a molecular weight of 1217.43 g/mol. Its IUPAC name is N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
PubChem CID91113823
Molecular FormulaC67H52N12O6S3
Molecular Weight1217.43 g/mol
Exact Mass1216.33
IUPAC NameN-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
SMILESCC(C)CCC(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(CC=Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(=O)NC(CC#Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(N)=O
InChIInChI=1S/C67H52N12O6S3/c1-41(2)24-25-59(80)76(47-18-7-17-46(37-47)54-28-31-71-66-50(40-74-79(54)66)62(83)58-23-10-34-88-58)55(20-6-14-43-12-4-16-45(36-43)53-27-30-70-65-49(39-73-78(53)65)61(82)57-22-9-33-87-57)67(85)75-51(63(68)84)19-5-13-42-11-3-15-44(35-42)52-26-29-69-64-48(38-72-77(52)64)60(81)56-21-8-32-86-56/h3-4,6-12,14-18,21-23,26-41,51,55H,19-20,24-25H2,1-2H3,(H2,68,84)(H,75,85)
InChIKeyXZKKNUWIIIDRJA-UHFFFAOYSA-N
XLogP11.35
TPSA234.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.43
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide with MolForge

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Related Compounds

3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
1-Propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
CID 11418298
2-amino-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 11516374
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide
CID 11618251
N-Butyl-N'-{3-[3-(thien-2-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl}urea
CID 11676105
2-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 44390144
2-Methyl-N-{3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}propanamide
CID 44390166
N-[2-oxo-2-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]ethyl]cyclopropanecarboxamide
CID 44390172
N-{3-[3-(2-Thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}cyclohexanecarboxamide
CID 44390217
6-sulfanylidene-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide
CID 44390182
3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]butanamide
CID 44590724
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide
CID 90683645

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide?
The IUPAC name of N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide (CID 91113823) is N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide.
What is the SMILES notation for N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide?
The canonical SMILES for N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide is CC(C)CCC(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(CC=Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(=O)NC(CC#Cc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)C(N)=O.
What is the InChIKey of N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide?
The InChIKey is XZKKNUWIIIDRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N12O6S3/c1-41(2)24-25-59(80)76(47-18-7-17-46(37-47)54-28-31-71-66-50(40-74-79(54)66)62(83)58-23-10-34-88-58)55(20-6-14-43-12-4-16-45(36-43)53-27-30-70-65-49(39-73-78(53)65)61(82)57-22-9-33-87-57)67(85)75-51(63(68)84)19-5-13-42-11-3-15-44(35-42)52-26-29-69-64-48(38-72-77(52)64)60(81)56-21-8-32-86-56/h3-4,6-12,14-18,21-23,26-41,51,55H,19-20,24-25H2,1-2H3,(H2,68,84)(H,75,85).
What are the key properties of N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide?
N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide has a molecular weight of 1217.43 g/mol, XLogP of 11.35, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide is sourced from PubChem (CID 91113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).