5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine

C22H30N8 — CID 146448838

IUPAC5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C22H30N8/c1-14-13-29(10-9-23-14)19-8-7-17(11-24-19)20-21-18(27-28-20)12-25-22(26-21)30-15(2)5-4-6-16(30)3/h7-8,11-12,14-16,23H,4-6,9-10,13H2,1-3H3,(H,27,28)/t14-,15-,16+/m1/s1
InChIKeyRJCVCOCSWGHLMV-OAGGEKHMSA-N
MW406.54 g/mol
LogP2.98
Rot. Bonds3

About 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine

5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 146448838) has the molecular formula C22H30N8 and a molecular weight of 406.54 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID146448838
Molecular FormulaC22H30N8
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C22H30N8/c1-14-13-29(10-9-23-14)19-8-7-17(11-24-19)20-21-18(27-28-20)12-25-22(26-21)30-15(2)5-4-6-16(30)3/h7-8,11-12,14-16,23H,4-6,9-10,13H2,1-3H3,(H,27,28)/t14-,15-,16+/m1/s1
InChIKeyRJCVCOCSWGHLMV-OAGGEKHMSA-N
XLogP2.98
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 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) is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine is C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is RJCVCOCSWGHLMV-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H30N8/c1-14-13-29(10-9-23-14)19-8-7-17(11-24-19)20-21-18(27-28-20)12-25-22(26-21)30-15(2)5-4-6-16(30)3/h7-8,11-12,14-16,23H,4-6,9-10,13H2,1-3H3,(H,27,28)/t14-,15-,16+/m1/s1.
What are the key properties of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 406.54 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 146448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).