(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

C22H29N9O2 — CID 146448895

IUPAC(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C22H29N9O2/c1-14-12-30(22(32)33)13-15(2)31(14)21-24-11-17-20(25-21)19(27-26-17)16-4-5-18(23-10-16)29-8-6-28(3)7-9-29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H,26,27)(H,32,33)/t14-,15+
InChIKeyQDAXUBWUZXTTDC-GASCZTMLSA-N
MW451.54 g/mol
LogP1.74
Rot. Bonds3

About (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146448895) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID146448895
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C22H29N9O2/c1-14-12-30(22(32)33)13-15(2)31(14)21-24-11-17-20(25-21)19(27-26-17)16-4-5-18(23-10-16)29-8-6-28(3)7-9-29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H,26,27)(H,32,33)/t14-,15+
InChIKeyQDAXUBWUZXTTDC-GASCZTMLSA-N
XLogP1.74
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 146448895) is (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@H](C)N1c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)nc3)c2n1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is QDAXUBWUZXTTDC-GASCZTMLSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-14-12-30(22(32)33)13-15(2)31(14)21-24-11-17-20(25-21)19(27-26-17)16-4-5-18(23-10-16)29-8-6-28(3)7-9-29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H,26,27)(H,32,33)/t14-,15+.
What are the key properties of (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 451.54 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146448895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).