2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H36FN7O3 — CID 163206644

IUPAC2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(C)c23)C[C@@H]1CC#N
InChIInChI=1S/C33H36FN7O3/c1-4-29(43)41-12-11-40(19-25(41)9-10-35)32-31-30(36-33(37-32)44-20-26-16-24(34)18-38(26)2)23(17-39(31)3)13-22-15-27(42)14-21-7-5-6-8-28(21)22/h4-8,14-15,17,24-26,42H,1,9,11-13,16,18-20H2,2-3H3/t24-,25+,26+/m1/s1
InChIKeyDTAHFKHIPPLAEO-ZNZIZOMTSA-N
MW597.70 g/mol
LogP3.96
Rot. Bonds8

About 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163206644) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID163206644
Molecular FormulaC33H36FN7O3
Molecular Weight597.70 g/mol
Exact Mass597.29
IUPAC Name2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(C)c23)C[C@@H]1CC#N
InChIInChI=1S/C33H36FN7O3/c1-4-29(43)41-12-11-40(19-25(41)9-10-35)32-31-30(36-33(37-32)44-20-26-16-24(34)18-38(26)2)23(17-39(31)3)13-22-15-27(42)14-21-7-5-6-8-28(21)22/h4-8,14-15,17,24-26,42H,1,9,11-13,16,18-20H2,2-3H3/t24-,25+,26+/m1/s1
InChIKeyDTAHFKHIPPLAEO-ZNZIZOMTSA-N
XLogP3.96
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163206644) is 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(C)c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is DTAHFKHIPPLAEO-ZNZIZOMTSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-4-29(43)41-12-11-40(19-25(41)9-10-35)32-31-30(36-33(37-32)44-20-26-16-24(34)18-38(26)2)23(17-39(31)3)13-22-15-27(42)14-21-7-5-6-8-28(21)22/h4-8,14-15,17,24-26,42H,1,9,11-13,16,18-20H2,2-3H3/t24-,25+,26+/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 597.70 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[(3-hydroxynaphthalen-1-yl)methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).