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

C38H46FN7O4 — CID 138610997

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C38H46FN7O4/c1-26(39)37(47)46-20-19-45(22-29(46)14-16-40)36-31-15-18-44(23-32(31)41-38(42-36)50-25-30-11-7-17-43(30)2)33-12-6-9-27-8-5-10-28(35(27)33)24-49-34-13-3-4-21-48-34/h5-6,8-10,12,29-30,34H,1,3-4,7,11,13-15,17-25H2,2H3/t29-,30-,34?/m0/s1
InChIKeyNTHQGOAQBKASNQ-KHALJUIGSA-N
MW683.83 g/mol
LogP5.12
Rot. Bonds10

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138610997) has the molecular formula C38H46FN7O4 and a molecular weight of 683.83 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138610997
Molecular FormulaC38H46FN7O4
Molecular Weight683.83 g/mol
Exact Mass683.36
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C38H46FN7O4/c1-26(39)37(47)46-20-19-45(22-29(46)14-16-40)36-31-15-18-44(23-32(31)41-38(42-36)50-25-30-11-7-17-43(30)2)33-12-6-9-27-8-5-10-28(35(27)33)24-49-34-13-3-4-21-48-34/h5-6,8-10,12,29-30,34H,1,3-4,7,11,13-15,17-25H2,2H3/t29-,30-,34?/m0/s1
InChIKeyNTHQGOAQBKASNQ-KHALJUIGSA-N
XLogP5.12
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138610997) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is NTHQGOAQBKASNQ-KHALJUIGSA-N. The full InChI is InChI=1S/C38H46FN7O4/c1-26(39)37(47)46-20-19-45(22-29(46)14-16-40)36-31-15-18-44(23-32(31)41-38(42-36)50-25-30-11-7-17-43(30)2)33-12-6-9-27-8-5-10-28(35(27)33)24-49-34-13-3-4-21-48-34/h5-6,8-10,12,29-30,34H,1,3-4,7,11,13-15,17-25H2,2H3/t29-,30-,34?/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 683.83 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138610997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).