(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

C20H28N6O2 — CID 167221026

IUPAC(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESC=C(C)c1ncc(C(C)NC[C@@H](C)n2nc3c(c2C(=O)O)CN[C@H](C)C3)cn1
InChIInChI=1S/C20H28N6O2/c1-11(2)19-23-8-15(9-24-19)14(5)22-7-13(4)26-18(20(27)28)16-10-21-12(3)6-17(16)25-26/h8-9,12-14,21-22H,1,6-7,10H2,2-5H3,(H,27,28)/t12-,13-,14?/m1/s1
InChIKeyAPVSBYCASQKOFS-ZFXTZCCVSA-N
MW384.48 g/mol
LogP2.35
Rot. Bonds7

About (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 167221026) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID167221026
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESC=C(C)c1ncc(C(C)NC[C@@H](C)n2nc3c(c2C(=O)O)CN[C@H](C)C3)cn1
InChIInChI=1S/C20H28N6O2/c1-11(2)19-23-8-15(9-24-19)14(5)22-7-13(4)26-18(20(27)28)16-10-21-12(3)6-17(16)25-26/h8-9,12-14,21-22H,1,6-7,10H2,2-5H3,(H,27,28)/t12-,13-,14?/m1/s1
InChIKeyAPVSBYCASQKOFS-ZFXTZCCVSA-N
XLogP2.35
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 167221026) is (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is C=C(C)c1ncc(C(C)NC[C@@H](C)n2nc3c(c2C(=O)O)CN[C@H](C)C3)cn1.
What is the InChIKey of (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is APVSBYCASQKOFS-ZFXTZCCVSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-11(2)19-23-8-15(9-24-19)14(5)22-7-13(4)26-18(20(27)28)16-10-21-12(3)6-17(16)25-26/h8-9,12-14,21-22H,1,6-7,10H2,2-5H3,(H,27,28)/t12-,13-,14?/m1/s1.
What are the key properties of (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 167221026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).