2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H38FN7O3 — CID 166818607

IUPAC2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H38FN7O3/c1-21(32)30(40)39-16-15-38(18-22(39)10-12-33)29-24-11-14-37(27-8-3-9-28-25(27)7-5-17-41-28)19-26(24)34-31(35-29)42-20-23-6-4-13-36(23)2/h3,8-9,22-23H,1,4-7,10-11,13-20H2,2H3/t22-,23-/m0/s1
InChIKeyMZLARMQKTNTBSI-GOTSBHOMSA-N
MW575.69 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166818607) has the molecular formula C31H38FN7O3 and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166818607
Molecular FormulaC31H38FN7O3
Molecular Weight575.69 g/mol
Exact Mass575.30
IUPAC Name2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H38FN7O3/c1-21(32)30(40)39-16-15-38(18-22(39)10-12-33)29-24-11-14-37(27-8-3-9-28-25(27)7-5-17-41-28)19-26(24)34-31(35-29)42-20-23-6-4-13-36(23)2/h3,8-9,22-23H,1,4-7,10-11,13-20H2,2H3/t22-,23-/m0/s1
InChIKeyMZLARMQKTNTBSI-GOTSBHOMSA-N
XLogP3.25
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166818607) is 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCCO4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is MZLARMQKTNTBSI-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H38FN7O3/c1-21(32)30(40)39-16-15-38(18-22(39)10-12-33)29-24-11-14-37(27-8-3-9-28-25(27)7-5-17-41-28)19-26(24)34-31(35-29)42-20-23-6-4-13-36(23)2/h3,8-9,22-23H,1,4-7,10-11,13-20H2,2H3/t22-,23-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 575.69 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(3,4-dihydro-2H-chromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).