2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H34FN7O2 — CID 167139495

IUPAC2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C32H34FN7O2/c1-3-27(41)40-13-12-39(17-20(40)9-10-34)31-26-16-35-29(23-8-4-7-22-24-14-19(24)15-25(22)23)28(33)30(26)36-32(37-31)42-18-21-6-5-11-38(21)2/h3-4,7-8,16,19-21,24H,1,5-6,9,11-15,17-18H2,2H3/t19?,20-,21-,24?/m0/s1
InChIKeyOZDQYDQDOITSRP-ZRDDSIGQSA-N
MW567.67 g/mol
LogP4.08
Rot. Bonds7

About 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139495) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID167139495
Molecular FormulaC32H34FN7O2
Molecular Weight567.67 g/mol
Exact Mass567.28
IUPAC Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C32H34FN7O2/c1-3-27(41)40-13-12-39(17-20(40)9-10-34)31-26-16-35-29(23-8-4-7-22-24-14-19(24)15-25(22)23)28(33)30(26)36-32(37-31)42-18-21-6-5-11-38(21)2/h3-4,7-8,16,19-21,24H,1,5-6,9,11-15,17-18H2,2H3/t19?,20-,21-,24?/m0/s1
InChIKeyOZDQYDQDOITSRP-ZRDDSIGQSA-N
XLogP4.08
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.08
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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139495) is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ncc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is OZDQYDQDOITSRP-ZRDDSIGQSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-3-27(41)40-13-12-39(17-20(40)9-10-34)31-26-16-35-29(23-8-4-7-22-24-14-19(24)15-25(22)23)28(33)30(26)36-32(37-31)42-18-21-6-5-11-38(21)2/h3-4,7-8,16,19-21,24H,1,5-6,9,11-15,17-18H2,2H3/t19?,20-,21-,24?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 567.67 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).