2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H32F3N9O2 — CID 163206635

IUPAC2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(C(F)(F)F)ccc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N
InChIInChI=1S/C30H32F3N9O2/c1-3-25(43)42-12-11-41(16-19(42)8-9-34)28-27-26(37-29(38-28)44-17-20-5-4-10-40(20)2)18(14-35-27)13-21-22-15-36-39-24(22)7-6-23(21)30(31,32)33/h3,6-7,14-15,19-20,35H,1,4-5,8,10-13,16-17H2,2H3,(H,36,39)/t19-,20-/m0/s1
InChIKeyLQHAFOFPTKZALC-PMACEKPBSA-N
MW607.64 g/mol
LogP4.03
Rot. Bonds8

About 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163206635) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID163206635
Molecular FormulaC30H32F3N9O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(C(F)(F)F)ccc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N
InChIInChI=1S/C30H32F3N9O2/c1-3-25(43)42-12-11-41(16-19(42)8-9-34)28-27-26(37-29(38-28)44-17-20-5-4-10-40(20)2)18(14-35-27)13-21-22-15-36-39-24(22)7-6-23(21)30(31,32)33/h3,6-7,14-15,19-20,35H,1,4-5,8,10-13,16-17H2,2H3,(H,36,39)/t19-,20-/m0/s1
InChIKeyLQHAFOFPTKZALC-PMACEKPBSA-N
XLogP4.03
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163206635) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(C(F)(F)F)ccc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is LQHAFOFPTKZALC-PMACEKPBSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c1-3-25(43)42-12-11-41(16-19(42)8-9-34)28-27-26(37-29(38-28)44-17-20-5-4-10-40(20)2)18(14-35-27)13-21-22-15-36-39-24(22)7-6-23(21)30(31,32)33/h3,6-7,14-15,19-20,35H,1,4-5,8,10-13,16-17H2,2H3,(H,36,39)/t19-,20-/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 607.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).