2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H38FN7O2 — CID 166176932

IUPAC2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIInChI=1S/C35H38FN7O2/c1-4-30(44)43-17-16-41(21-26(43)12-14-37)33-28-18-29(27-11-6-10-24-9-5-8-23(2)31(24)27)40(3)32(28)38-34(39-33)45-22-35-13-7-15-42(35)20-25(36)19-35/h4-6,8-11,18,25-26H,1,7,12-13,15-17,19-22H2,2-3H3/t25-,26+,35+/m1/s1
InChIKeyHCSKCYFFHLJNOD-AWYDNWMNSA-N
MW607.73 g/mol
LogP5.17
Rot. Bonds7

About 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166176932) has the molecular formula C35H38FN7O2 and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID166176932
Molecular FormulaC35H38FN7O2
Molecular Weight607.73 g/mol
Exact Mass607.31
IUPAC Name2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIInChI=1S/C35H38FN7O2/c1-4-30(44)43-17-16-41(21-26(43)12-14-37)33-28-18-29(27-11-6-10-24-9-5-8-23(2)31(24)27)40(3)32(28)38-34(39-33)45-22-35-13-7-15-42(35)20-25(36)19-35/h4-6,8-11,18,25-26H,1,7,12-13,15-17,19-22H2,2-3H3/t25-,26+,35+/m1/s1
InChIKeyHCSKCYFFHLJNOD-AWYDNWMNSA-N
XLogP5.17
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166176932) is 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is HCSKCYFFHLJNOD-AWYDNWMNSA-N. The full InChI is InChI=1S/C35H38FN7O2/c1-4-30(44)43-17-16-41(21-26(43)12-14-37)33-28-18-29(27-11-6-10-24-9-5-8-23(2)31(24)27)40(3)32(28)38-34(39-33)45-22-35-13-7-15-42(35)20-25(36)19-35/h4-6,8-11,18,25-26H,1,7,12-13,15-17,19-22H2,2-3H3/t25-,26+,35+/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 607.73 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).