2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C37H48FN15O3 — CID 175886828

IUPAC2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C37H48FN15O3/c1-4-24-18-43-53-29(15-30(45-34(24)53)52-11-6-5-7-25(52)10-13-54)40-16-23-8-9-31(41-17-23)56-14-12-51-21-28(36(48-51)55-3)44-33-32-35(49(2)22-42-32)47-37(46-33)50-19-26(38)27(39)20-50/h8-9,15,17-18,21-22,25-27,40,54H,4-7,10-14,16,19-20,39H2,1-3H3,(H,44,46,47)/t25-,26+,27+/m0/s1
InChIKeyIVZAUMSRNQIMDX-OYUWMTPXSA-N
MW769.89 g/mol
LogP3.23
Rot. Bonds15

About 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175886828) has the molecular formula C37H48FN15O3 and a molecular weight of 769.89 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID175886828
Molecular FormulaC37H48FN15O3
Molecular Weight769.89 g/mol
Exact Mass769.40
IUPAC Name2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C37H48FN15O3/c1-4-24-18-43-53-29(15-30(45-34(24)53)52-11-6-5-7-25(52)10-13-54)40-16-23-8-9-31(41-17-23)56-14-12-51-21-28(36(48-51)55-3)44-33-32-35(49(2)22-42-32)47-37(46-33)50-19-26(38)27(39)20-50/h8-9,15,17-18,21-22,25-27,40,54H,4-7,10-14,16,19-20,39H2,1-3H3,(H,44,46,47)/t25-,26+,27+/m0/s1
InChIKeyIVZAUMSRNQIMDX-OYUWMTPXSA-N
XLogP3.23
TPSA199.75 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.89
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175886828) is 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCn4cc(Nc5nc(N6C[C@@H](N)[C@H](F)C6)nc6c5ncn6C)c(OC)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is IVZAUMSRNQIMDX-OYUWMTPXSA-N. The full InChI is InChI=1S/C37H48FN15O3/c1-4-24-18-43-53-29(15-30(45-34(24)53)52-11-6-5-7-25(52)10-13-54)40-16-23-8-9-31(41-17-23)56-14-12-51-21-28(36(48-51)55-3)44-33-32-35(49(2)22-42-32)47-37(46-33)50-19-26(38)27(39)20-50/h8-9,15,17-18,21-22,25-27,40,54H,4-7,10-14,16,19-20,39H2,1-3H3,(H,44,46,47)/t25-,26+,27+/m0/s1.
What are the key properties of 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 769.89 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[7-[[6-[2-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175886828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).