N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide

C28H24N10O5S — CID 137436393

IUPACN-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(CCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccco4)n3)cc2NC(=O)c2cccs2)n1
InChIInChI=1S/C28H24N10O5S/c1-15-12-23(39)33-27(29-15)38-22(32-26(42)20-6-4-10-44-20)13-18(36-38)8-7-17-14-24(40)34-28(30-17)37-21(11-16(2)35-37)31-25(41)19-5-3-9-43-19/h3-6,9-14H,7-8H2,1-2H3,(H,31,41)(H,32,42)(H,29,33,39)(H,30,34,40)
InChIKeyKUFZAVNRUYTYBL-UHFFFAOYSA-N
MW612.63 g/mol
LogP2.79
Rot. Bonds9

About N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide

N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 137436393) has the molecular formula C28H24N10O5S and a molecular weight of 612.63 g/mol. Its IUPAC name is N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide
PubChem CID137436393
Molecular FormulaC28H24N10O5S
Molecular Weight612.63 g/mol
Exact Mass612.17
IUPAC NameN-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(CCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccco4)n3)cc2NC(=O)c2cccs2)n1
InChIInChI=1S/C28H24N10O5S/c1-15-12-23(39)33-27(29-15)38-22(32-26(42)20-6-4-10-44-20)13-18(36-38)8-7-17-14-24(40)34-28(30-17)37-21(11-16(2)35-37)31-25(41)19-5-3-9-43-19/h3-6,9-14H,7-8H2,1-2H3,(H,31,41)(H,32,42)(H,29,33,39)(H,30,34,40)
InChIKeyKUFZAVNRUYTYBL-UHFFFAOYSA-N
XLogP2.79
TPSA198.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide (CID 137436393) is N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide is Cc1cc(=O)[nH]c(-n2nc(CCc3cc(=O)[nH]c(-n4nc(C)cc4NC(=O)c4ccco4)n3)cc2NC(=O)c2cccs2)n1.
What is the InChIKey of N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is KUFZAVNRUYTYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N10O5S/c1-15-12-23(39)33-27(29-15)38-22(32-26(42)20-6-4-10-44-20)13-18(36-38)8-7-17-14-24(40)34-28(30-17)37-21(11-16(2)35-37)31-25(41)19-5-3-9-43-19/h3-6,9-14H,7-8H2,1-2H3,(H,31,41)(H,32,42)(H,29,33,39)(H,30,34,40).
What are the key properties of N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide?
N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 612.63 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[4-[2-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-(thiophene-2-carbonylamino)pyrazol-3-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 137436393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).