2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile

C37H42ClFN8O2 — CID 138637936

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CCC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C37H42ClFN8O2/c1-43-16-4-8-29(43)25-49-37-41-32-24-45(33-10-3-7-26-6-2-9-31(38)35(26)33)19-14-30(32)36(42-37)46-20-21-47(28(23-46)12-15-40)34(48)11-5-17-44-18-13-27(39)22-44/h2-3,6-7,9-10,27-29H,4,8,12-14,16-25H2,1H3/t27?,28-,29-/m0/s1
InChIKeyIRIGOFOUOBFTEO-KEKPXRHTSA-N
MW685.25 g/mol
LogP4.30
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile (PubChem CID 138637936) has the molecular formula C37H42ClFN8O2 and a molecular weight of 685.25 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
PubChem CID138637936
Molecular FormulaC37H42ClFN8O2
Molecular Weight685.25 g/mol
Exact Mass684.31
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CCC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C37H42ClFN8O2/c1-43-16-4-8-29(43)25-49-37-41-32-24-45(33-10-3-7-26-6-2-9-31(38)35(26)33)19-14-30(32)36(42-37)46-20-21-47(28(23-46)12-15-40)34(48)11-5-17-44-18-13-27(39)22-44/h2-3,6-7,9-10,27-29H,4,8,12-14,16-25H2,1H3/t27?,28-,29-/m0/s1
InChIKeyIRIGOFOUOBFTEO-KEKPXRHTSA-N
XLogP4.30
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile (CID 138637936) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CCC(F)C4)[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The InChIKey is IRIGOFOUOBFTEO-KEKPXRHTSA-N. The full InChI is InChI=1S/C37H42ClFN8O2/c1-43-16-4-8-29(43)25-49-37-41-32-24-45(33-10-3-7-26-6-2-9-31(38)35(26)33)19-14-30(32)36(42-37)46-20-21-47(28(23-46)12-15-40)34(48)11-5-17-44-18-13-27(39)22-44/h2-3,6-7,9-10,27-29H,4,8,12-14,16-25H2,1H3/t27?,28-,29-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile has a molecular weight of 685.25 g/mol, XLogP of 4.30, 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-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoropyrrolidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138637936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).