7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide

C26H22FN9O3 — CID 90723070

IUPAC7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)n3cc(O)nc3n2)ccc1F
InChIInChI=1S/C26H22FN9O3/c1-13-8-14(2-6-18(13)27)11-28-24(38)20-10-21(36-12-22(37)31-26(36)30-20)25(39)29-19-7-4-15-9-16(3-5-17(15)19)23-32-34-35-33-23/h2-3,5-6,8-10,12,19,37H,4,7,11H2,1H3,(H,28,38)(H,29,39)(H,32,33,34,35)/t19-/m0/s1
InChIKeyTXUSSPXGCJZYGD-IBGZPJMESA-N
MW527.52 g/mol
LogP2.41
Rot. Bonds6

About 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90723070) has the molecular formula C26H22FN9O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
PubChem CID90723070
Molecular FormulaC26H22FN9O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)n3cc(O)nc3n2)ccc1F
InChIInChI=1S/C26H22FN9O3/c1-13-8-14(2-6-18(13)27)11-28-24(38)20-10-21(36-12-22(37)31-26(36)30-20)25(39)29-19-7-4-15-9-16(3-5-17(15)19)23-32-34-35-33-23/h2-3,5-6,8-10,12,19,37H,4,7,11H2,1H3,(H,28,38)(H,29,39)(H,32,33,34,35)/t19-/m0/s1
InChIKeyTXUSSPXGCJZYGD-IBGZPJMESA-N
XLogP2.41
TPSA163.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide (CID 90723070) is 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)n3cc(O)nc3n2)ccc1F.
What is the InChIKey of 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is TXUSSPXGCJZYGD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22FN9O3/c1-13-8-14(2-6-18(13)27)11-28-24(38)20-10-21(36-12-22(37)31-26(36)30-20)25(39)29-19-7-4-15-9-16(3-5-17(15)19)23-32-34-35-33-23/h2-3,5-6,8-10,12,19,37H,4,7,11H2,1H3,(H,28,38)(H,29,39)(H,32,33,34,35)/t19-/m0/s1.
What are the key properties of 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 527.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90723070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).