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

C24H33N9O2 — CID 146478680

IUPACethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
InChIKeyJWCRFDJCAWSIKY-ZACQAIPSSA-N
MW479.59 g/mol
LogP2.27
Rot. Bonds4

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

ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 146478680) has the molecular formula C24H33N9O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID146478680
Molecular FormulaC24H33N9O2
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Nameethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
InChIKeyJWCRFDJCAWSIKY-ZACQAIPSSA-N
XLogP2.27
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (CID 146478680) is ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is CCOC(=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 ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is JWCRFDJCAWSIKY-ZACQAIPSSA-N. The full InChI is InChI=1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1.
What are the key properties of ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146478680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).