7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H30FN7O5 — CID 59461830

IUPAC7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C27H30FN7O5/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyXKOPLSXCMZTPSP-UHFFFAOYSA-N
MW551.58 g/mol
LogP1.75
Rot. Bonds7

About 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461830) has the molecular formula C27H30FN7O5 and a molecular weight of 551.58 g/mol. Its IUPAC name is 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461830
Molecular FormulaC27H30FN7O5
Molecular Weight551.58 g/mol
Exact Mass551.23
IUPAC Name7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C27H30FN7O5/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyXKOPLSXCMZTPSP-UHFFFAOYSA-N
XLogP1.75
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

CID 12000718
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CID 9893282
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CID 10697270
CID 10697270
CID 46880229
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CID 72550310
CID 72550310
CID 54770804
CID 54770804
CID 70650870
CID 70650870
CID 1259789
CID 1259789
CID 155550453
CID 155550453
CID 155555318
CID 155555318
CID 1100807
CID 1100807
CID 1924681
CID 1924681

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461830) is 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.
What is the InChIKey of 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XKOPLSXCMZTPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36).
What are the key properties of 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 551.58 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).