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

C35H41ClFN7O2 — CID 164713804

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)C/C=C/CCF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H41ClFN7O2/c1-41-18-7-10-27(41)24-46-35-39-30-23-42(31-12-6-9-25-8-5-11-29(36)33(25)31)19-15-28(30)34(40-35)43-20-21-44(26(22-43)14-17-38)32(45)13-3-2-4-16-37/h2-3,5-6,8-9,11-12,26-27H,4,7,10,13-16,18-24H2,1H3/b3-2+/t26-,27+/m0/s1
InChIKeyKQDKLXCROZMAJM-XRKIGSRWSA-N
MW646.21 g/mol
LogP5.56
Rot. Bonds10

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 164713804) has the molecular formula C35H41ClFN7O2 and a molecular weight of 646.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile
PubChem CID164713804
Molecular FormulaC35H41ClFN7O2
Molecular Weight646.21 g/mol
Exact Mass645.30
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)C/C=C/CCF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H41ClFN7O2/c1-41-18-7-10-27(41)24-46-35-39-30-23-42(31-12-6-9-25-8-5-11-29(36)33(25)31)19-15-28(30)34(40-35)43-20-21-44(26(22-43)14-17-38)32(45)13-3-2-4-16-37/h2-3,5-6,8-9,11-12,26-27H,4,7,10,13-16,18-24H2,1H3/b3-2+/t26-,27+/m0/s1
InChIKeyKQDKLXCROZMAJM-XRKIGSRWSA-N
XLogP5.56
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile (CID 164713804) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)C/C=C/CCF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is KQDKLXCROZMAJM-XRKIGSRWSA-N. The full InChI is InChI=1S/C35H41ClFN7O2/c1-41-18-7-10-27(41)24-46-35-39-30-23-42(31-12-6-9-25-8-5-11-29(36)33(25)31)19-15-28(30)34(40-35)43-20-21-44(26(22-43)14-17-38)32(45)13-3-2-4-16-37/h2-3,5-6,8-9,11-12,26-27H,4,7,10,13-16,18-24H2,1H3/b3-2+/t26-,27+/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 646.21 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-6-fluorohex-3-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164713804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).