7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C30H32FN7O5 — CID 59460673

IUPAC7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H32FN7O5/c1-15(27(40)37-30-9-17-4-18(10-30)6-19(5-17)11-30)34-29(42)23-8-22(36-26-20(31)13-33-38(23)26)28(41)32-12-16-2-3-24-21(7-16)35-25(39)14-43-24/h2-3,7-8,13,15,17-19H,4-6,9-12,14H2,1H3,(H,32,41)(H,34,42)(H,35,39)(H,37,40)/t15-,17?,18?,19?,30?/m0/s1
InChIKeyWLGCOUVPASDTAF-HRKLGENESA-N
MW589.63 g/mol
LogP2.33
Rot. Bonds7

About 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460673) has the molecular formula C30H32FN7O5 and a molecular weight of 589.63 g/mol. Its IUPAC name is 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460673
Molecular FormulaC30H32FN7O5
Molecular Weight589.63 g/mol
Exact Mass589.24
IUPAC Name7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H32FN7O5/c1-15(27(40)37-30-9-17-4-18(10-30)6-19(5-17)11-30)34-29(42)23-8-22(36-26-20(31)13-33-38(23)26)28(41)32-12-16-2-3-24-21(7-16)35-25(39)14-43-24/h2-3,7-8,13,15,17-19H,4-6,9-12,14H2,1H3,(H,32,41)(H,34,42)(H,35,39)(H,37,40)/t15-,17?,18?,19?,30?/m0/s1
InChIKeyWLGCOUVPASDTAF-HRKLGENESA-N
XLogP2.33
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460673) is 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is WLGCOUVPASDTAF-HRKLGENESA-N. The full InChI is InChI=1S/C30H32FN7O5/c1-15(27(40)37-30-9-17-4-18(10-30)6-19(5-17)11-30)34-29(42)23-8-22(36-26-20(31)13-33-38(23)26)28(41)32-12-16-2-3-24-21(7-16)35-25(39)14-43-24/h2-3,7-8,13,15,17-19H,4-6,9-12,14H2,1H3,(H,32,41)(H,34,42)(H,35,39)(H,37,40)/t15-,17?,18?,19?,30?/m0/s1.
What are the key properties of 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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 589.63 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-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 59460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).