2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C37H39FN6O3 — CID 171582280

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(C)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H39FN6O3/c1-23-8-4-9-25-10-5-12-28(32(23)25)30-20-31-33(34-29(30)13-7-19-46-34)35(41-37(40-31)47-22-27-11-6-16-42(27)3)43-17-18-44(36(45)24(2)38)26(21-43)14-15-39/h4-5,8-10,12,20,26-27H,2,6-7,11,13-14,16-19,21-22H2,1,3H3/t26-,27-/m0/s1
InChIKeyYURWLPGNEYOYMV-SVBPBHIXSA-N
MW634.76 g/mol
LogP5.97
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582280) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
PubChem CID171582280
Molecular FormulaC37H39FN6O3
Molecular Weight634.76 g/mol
Exact Mass634.31
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(C)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H39FN6O3/c1-23-8-4-9-25-10-5-12-28(32(23)25)30-20-31-33(34-29(30)13-7-19-46-34)35(41-37(40-31)47-22-27-11-6-16-42(27)3)43-17-18-44(36(45)24(2)38)26(21-43)14-15-39/h4-5,8-10,12,20,26-27H,2,6-7,11,13-14,16-19,21-22H2,1,3H3/t26-,27-/m0/s1
InChIKeyYURWLPGNEYOYMV-SVBPBHIXSA-N
XLogP5.97
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582280) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(C)c45)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The InChIKey is YURWLPGNEYOYMV-SVBPBHIXSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-23-8-4-9-25-10-5-12-28(32(23)25)30-20-31-33(34-29(30)13-7-19-46-34)35(41-37(40-31)47-22-27-11-6-16-42(27)3)43-17-18-44(36(45)24(2)38)26(21-43)14-15-39/h4-5,8-10,12,20,26-27H,2,6-7,11,13-14,16-19,21-22H2,1,3H3/t26-,27-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 634.76 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[5-(8-methylnaphthalen-1-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).