1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H34F3N7O2 — CID 140851714

IUPAC1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C29H34F3N7O2/c1-4-26(40)39-14-13-38(17-21(39)15-33-2)27-22-10-12-37(25-8-6-5-7-23(25)29(30,31)32)18-24(22)34-28(35-27)41-19-20-9-11-36(3)16-20/h4-8,20-21H,1,9-19H2,3H3/t20-,21?/m1/s1
InChIKeyMWRXJHLGIZDTHI-VQCQRNETSA-N
MW569.63 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851714) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID140851714
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C29H34F3N7O2/c1-4-26(40)39-14-13-38(17-21(39)15-33-2)27-22-10-12-37(25-8-6-5-7-23(25)29(30,31)32)18-24(22)34-28(35-27)41-19-20-9-11-36(3)16-20/h4-8,20-21H,1,9-19H2,3H3/t20-,21?/m1/s1
InChIKeyMWRXJHLGIZDTHI-VQCQRNETSA-N
XLogP3.51
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)-3,4-dihydroquinolin-2(1H)-one
CID 11720433
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407270
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)-2-methylbut-2-enyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407298
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)but-2-enyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407320
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)quinolin-2(1H)-one
CID 44407425
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132163160
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325818
1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389353
(R)-1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)-2-methylbutyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407300
(S)-1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)pentyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407307
1-(5-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)pentyl)-3,4-dihydroquinolin-2(1H)-one
CID 44407319
1-[3-(2-hydroxyethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156012375

Frequently Asked Questions

What is the IUPAC name of 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 140851714) is 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MWRXJHLGIZDTHI-VQCQRNETSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-4-26(40)39-14-13-38(17-21(39)15-33-2)27-22-10-12-37(25-8-6-5-7-23(25)29(30,31)32)18-24(22)34-28(35-27)41-19-20-9-11-36(3)16-20/h4-8,20-21H,1,9-19H2,3H3/t20-,21?/m1/s1.
What are the key properties of 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 569.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).