2-fluoroethyl (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

C24H32FN9O2 — CID 146478805

IUPAC2-fluoroethyl (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
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)OCCF)C[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31)/t15-,16-,17+/m1/s1
InChIKeyMFBGSEULLCUEGY-ZACQAIPSSA-N
MW497.58 g/mol
LogP2.22
Rot. Bonds5

About 2-fluoroethyl (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

2-fluoroethyl (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 146478805) has the molecular formula C24H32FN9O2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-fluoroethyl (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 Name2-fluoroethyl (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 CID146478805
Molecular FormulaC24H32FN9O2
Molecular Weight497.58 g/mol
Exact Mass497.27
IUPAC Name2-fluoroethyl (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
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)OCCF)C[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31)/t15-,16-,17+/m1/s1
InChIKeyMFBGSEULLCUEGY-ZACQAIPSSA-N
XLogP2.22
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-fluoroethyl (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 2-fluoroethyl (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 2-fluoroethyl (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 146478805) is 2-fluoroethyl (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 2-fluoroethyl (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 2-fluoroethyl (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 C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)OCCF)C[C@@H]5C)nc34)cn2)CCN1.
What is the InChIKey of 2-fluoroethyl (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 MFBGSEULLCUEGY-ZACQAIPSSA-N. The full InChI is InChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31)/t15-,16-,17+/m1/s1.
What are the key properties of 2-fluoroethyl (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?
2-fluoroethyl (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 497.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (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 146478805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).