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

C22H29N9O2 — CID 146448846

IUPAC(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)O)C[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C22H29N9O2/c1-13-10-29(7-6-23-13)18-5-4-16(8-24-18)19-20-17(27-28-19)9-25-21(26-20)31-14(2)11-30(22(32)33)12-15(31)3/h4-5,8-9,13-15,23H,6-7,10-12H2,1-3H3,(H,27,28)(H,32,33)/t13-,14-,15+/m1/s1
InChIKeySIJXWWSOQSWDIH-KFWWJZLASA-N
MW451.54 g/mol
LogP1.79
Rot. Bonds3

About (3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-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-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146448846) 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-[(3R)-3-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-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID146448846
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)O)C[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C22H29N9O2/c1-13-10-29(7-6-23-13)18-5-4-16(8-24-18)19-20-17(27-28-19)9-25-21(26-20)31-14(2)11-30(22(32)33)12-15(31)3/h4-5,8-9,13-15,23H,6-7,10-12H2,1-3H3,(H,27,28)(H,32,33)/t13-,14-,15+/m1/s1
InChIKeySIJXWWSOQSWDIH-KFWWJZLASA-N
XLogP1.79
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 146514156
2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
CID 146514275
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 146448838
(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
CID 146514080
4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
CID 146449036
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514277
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285
(3S)-3-methyl-1-(5-methyl-2-pyridinyl)piperazine
CID 94450647
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
CID 175993838
(3S)-1-(5-chloro-2-pyridinyl)-3-methylpiperazine
CID 94450635
2-(3-methylpiperazin-1-yl)-5-phenylpyrimidine
CID 116976426

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-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-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 146448846) is (3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-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-[(3R)-3-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-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)O)C[C@@H]5C)nc34)cn2)CCN1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is SIJXWWSOQSWDIH-KFWWJZLASA-N. The full InChI is InChI=1S/C22H29N9O2/c1-13-10-29(7-6-23-13)18-5-4-16(8-24-18)19-20-17(27-28-19)9-25-21(26-20)31-14(2)11-30(22(32)33)12-15(31)3/h4-5,8-9,13-15,23H,6-7,10-12H2,1-3H3,(H,27,28)(H,32,33)/t13-,14-,15+/m1/s1.
What are the key properties of (3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-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-[(3R)-3-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 1.79, 3 rotatable bonds, 3 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-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146448846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).