1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone

C24H33N9O2 — CID 146448911

IUPAC1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2/c1-15-11-31(8-7-25-15)20-6-5-18(9-26-20)22-23-19(29-30-22)10-27-24(28-23)33-16(2)12-32(13-17(33)3)21(34)14-35-4/h5-6,9-10,15-17,25H,7-8,11-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
InChIKeyKCDXXXPORYWJAK-ZACQAIPSSA-N
MW479.59 g/mol
LogP1.28
Rot. Bonds5

About 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone

1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 146448911) has the molecular formula C24H33N9O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID146448911
Molecular FormulaC24H33N9O2
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Name1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2/c1-15-11-31(8-7-25-15)20-6-5-18(9-26-20)22-23-19(29-30-22)10-27-24(28-23)33-16(2)12-32(13-17(33)3)21(34)14-35-4/h5-6,9-10,15-17,25H,7-8,11-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
InChIKeyKCDXXXPORYWJAK-ZACQAIPSSA-N
XLogP1.28
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone (CID 146448911) is 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is KCDXXXPORYWJAK-ZACQAIPSSA-N. The full InChI is InChI=1S/C24H33N9O2/c1-15-11-31(8-7-25-15)20-6-5-18(9-26-20)22-23-19(29-30-22)10-27-24(28-23)33-16(2)12-32(13-17(33)3)21(34)14-35-4/h5-6,9-10,15-17,25H,7-8,11-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone?
1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 479.59 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 146448911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).