(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate

C34H41N7O6 — CID 68832154

IUPAC(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate
SMILESCCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1.COC(=O)C(c1ccccc1)C1CCCCN1.N[C@H](CO)C(=O)O
InChIInChI=1S/C17H15N5O.C14H19NO2.C3H7NO3/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17;1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;4-2(1-5)3(6)7/h4-9,11H,3H2,1-2H3;2-4,7-8,12-13,15H,5-6,9-10H2,1H3;2,5H,1,4H2,(H,6,7)/t;;2-/m..1/s1
InChIKeySKLVJWPHWZVRDI-IBFUIWIBSA-N
MW643.75 g/mol
LogP3.12
Rot. Bonds8

About (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate

(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate (PubChem CID 68832154) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate.

Molecular Properties

Compound Name(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate
PubChem CID68832154
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate
SMILESCCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1.COC(=O)C(c1ccccc1)C1CCCCN1.N[C@H](CO)C(=O)O
InChIInChI=1S/C17H15N5O.C14H19NO2.C3H7NO3/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17;1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;4-2(1-5)3(6)7/h4-9,11H,3H2,1-2H3;2-4,7-8,12-13,15H,5-6,9-10H2,1H3;2,5H,1,4H2,(H,6,7)/t;;2-/m..1/s1
InChIKeySKLVJWPHWZVRDI-IBFUIWIBSA-N
XLogP3.12
TPSA196.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate?
The IUPAC name of (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate (CID 68832154) is (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate.
What is the SMILES notation for (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate?
The canonical SMILES for (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate is CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1.COC(=O)C(c1ccccc1)C1CCCCN1.N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate?
The InChIKey is SKLVJWPHWZVRDI-IBFUIWIBSA-N. The full InChI is InChI=1S/C17H15N5O.C14H19NO2.C3H7NO3/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17;1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;4-2(1-5)3(6)7/h4-9,11H,3H2,1-2H3;2-4,7-8,12-13,15H,5-6,9-10H2,1H3;2,5H,1,4H2,(H,6,7)/t;;2-/m..1/s1.
What are the key properties of (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate?
(2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate has a molecular weight of 643.75 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-hydroxypropanoic acid;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;methyl 2-phenyl-2-piperidin-2-ylacetate is sourced from PubChem (CID 68832154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).